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

• ChemBase编号: 636083
• 分子式: C25H24N6O3
• 平均质量: 456.49646
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.82

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.396535
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6639857
• LogD (pH = 7.4): 2.7355068
• Log P: 2.7365208
• 摩尔折射率: 127.4945 cm^3
• 极化性: 49.034813 Å^3
• 极化表面积: 104.05 Å^2