5-cyclopropyl-N-[3-(pyridin-4-yl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 659891
• Molecular Formular: C23H22N6OS
• Molecular Mass: 430.52538
• Monoisotopic Mass: 430.15758035
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)C1CC1)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)NCCCc1ccncc1
• InChI: InChI=1S/C23H22N6OS/c30-22(25-10-1-3-16-7-11-24-12-8-16)18-15-27-29(21(18)17-5-6-17)23-26-13-9-19(28-23)20-4-2-14-31-20/h2,4,7-9,11-15,17H,1,3,5-6,10H2,(H,25,30)
• InChIKey: LSHOJFVWSLPUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[3-(pyridin-4-yl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[3-(pyridin-4-yl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-[3-(4-pyridinyl)propyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.491729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4455342
• LogD (pH = 7.4): 3.5604975
• Log P: 3.5622413
• Molar Refractivity: 120.814 cm^3
• Polarizability: 46.345963 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.84
• LOG S: -7.14
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 8