N-(1-benzylpiperidin-3-yl)-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 546174
• Molecular Formular: C26H28N6O3
• Molecular Mass: 472.53892
• Monoisotopic Mass: 472.22228879
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CCC2)cn1)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C26H28N6O3/c1-34-18-23-21(15-28-32(23)26-27-12-11-22(30-26)24-10-6-14-35-24)25(33)29-20-9-5-13-31(17-20)16-19-7-3-2-4-8-19/h2-4,6-8,10-12,14-15,20H,5,9,13,16-18H2,1H3,(H,29,33)
• InChIKey: XHFMLZOYCBCPPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-3-yl)-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-3-yl)-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide
• Synonyms: N-(1-benzyl-3-piperidinyl)-1-[4-(2-furyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.133056
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.64942235
• LogD (pH = 7.4): 2.393223
• Log P: 2.9864388
• Molar Refractivity: 133.4477 cm^3
• Polarizability: 51.432697 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.21
• LOG S: -4.99
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 7