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

• ChemBase编号: 703396
• 分子式: C25H23N5O2
• 平均质量: 425.48242
• 单一同位素质量: 425.185175
• SMILES: n1(c(c(cn1)C(=O)NCc1ccccc1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H23N5O2/c1-32-22-10-6-5-9-19(22)21-13-14-26-25(29-21)30-23(18-11-12-18)20(16-28-30)24(31)27-15-17-7-3-2-4-8-17/h2-10,13-14,16,18H,11-12,15H2,1H3,(H,27,31)
• InChIKey: QZFOTBGNGJTNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-benzyl-5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-benzyl-5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.462174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1118574
• LogD (pH = 7.4): 4.111864
• Log P: 4.1118646
• 摩尔折射率: 123.1882 cm^3
• 极化性: 47.421146 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.68
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6