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

• ChemBase编号: 430203
• 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)NCCc1cnccc1)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCc1cccnc1)OC
• InChI: InChI=1S/C26H26N6O3/c1-34-19-7-8-23(35-2)20(14-19)22-10-13-29-26(31-22)32-24(18-5-6-18)21(16-30-32)25(33)28-12-9-17-4-3-11-27-15-17/h3-4,7-8,10-11,13-16,18H,5-6,9,12H2,1-2H3,(H,28,33)
• InChIKey: ZTHWGNSWDQPRRN-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-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[2-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487319
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9342837
• LogD (pH = 7.4): 3.0238762
• Log P: 3.025182
• 摩尔折射率: 132.2495 cm^3
• 极化性: 50.87748 Å^3
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.87
• LOG S: -6.28
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 7