5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 636083
• Molecular Formular: C25H24N6O3
• Molecular Mass: 456.49646
• Monoisotopic Mass: 456.19098866
• SMILES: n1(c(c(cn1)C(=O)NCc1cnccc1)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1cccnc1)OC
• InChI: InChI=1S/C25H24N6O3/c1-33-18-7-8-22(34-2)19(12-18)21-9-11-27-25(30-21)31-23(17-5-6-17)20(15-29-31)24(32)28-14-16-4-3-10-26-13-16/h3-4,7-13,15,17H,5-6,14H2,1-2H3,(H,28,32)
• InChIKey: VEKROAVRTJOWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 6
• H Acceptors: 8
• H Donor: 1
• Log P: 1.74
• LOG S: -5.82

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.396535
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6639857
• LogD (pH = 7.4): 2.7355068
• Log P: 2.7365208
• Molar Refractivity: 127.4945 cm^3
• Polarizability: 49.034813 Å^3
• Polar Surface Area: 104.05 Å^2