N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 774935
• Molecular Formular: C22H23N5O2S
• Molecular Mass: 421.51532
• Monoisotopic Mass: 421.157246
• SMILES: n1(c(c(cn1)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C22H23N5O2S/c1-29-13-19-17(21(28)24-11-16-10-14-4-5-15(16)9-14)12-25-27(19)22-23-7-6-18(26-22)20-3-2-8-30-20/h2-8,12,14-16H,9-11,13H2,1H3,(H,24,28)/t14-,15+,16-/m1/s1
• InChIKey: DJGFZDLUOCGJHU-OWCLPIDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(methoxymethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.038205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9127614
• LogD (pH = 7.4): 2.9127622
• Log P: 2.912763
• Molar Refractivity: 117.6594 cm^3
• Polarizability: 44.82048 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.92
• LOG S: -6.08
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6