5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 735740
• 分子式: C26H26N6O3
• 平均质量: 470.52304
• 单一同位素质量: 470.20663872
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1cccc(n1)C)OC
• InChI: InChI=1S/C26H26N6O3/c1-16-5-4-6-18(30-16)14-28-25(33)21-15-29-32(24(21)17-7-8-17)26-27-12-11-22(31-26)20-13-19(34-2)9-10-23(20)35-3/h4-6,9-13,15,17H,7-8,14H2,1-3H3,(H,28,33)
• InChIKey: ZBQCUWPMNJPXGC-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-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[(6-methylpyridin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.338748
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8630085
• LogD (pH = 7.4): 2.9481583
• Log P: 2.949363
• 摩尔折射率: 131.5638 cm^3
• 极化性: 50.800186 Å^3
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.24
• LOG S: -6.64
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 6