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

• ChemBase编号: 637651
• 分子式: C25H24N6O2
• 平均质量: 440.49706
• 单一同位素质量: 440.19607404
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C25H24N6O2/c1-33-22-7-3-2-6-19(22)21-11-14-28-25(30-21)31-23(18-8-9-18)20(16-29-31)24(32)27-13-10-17-5-4-12-26-15-17/h2-7,11-12,14-16,18H,8-10,13H2,1H3,(H,27,32)
• InChIKey: QSCOKEQPMOZOJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[2-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.091955
• LogD (pH = 7.4): 3.1815474
• Log P: 3.1828532
• 摩尔折射率: 125.7863 cm^3
• 极化性: 48.359364 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 1.82
• LOG S: -6.42
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7