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

• ChemBase编号: 456079
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: n1(c(c(cn1)C(=O)NCc1cc(c(cc1)OC)OC)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1cc(CNC(=O)c2cnn(c2C2CC2)c2nccc(n2)c2ccccc2OC)ccc1OC
• InChI: InChI=1S/C27H27N5O4/c1-34-22-7-5-4-6-19(22)21-12-13-28-27(31-21)32-25(18-9-10-18)20(16-30-32)26(33)29-15-17-8-11-23(35-2)24(14-17)36-3/h4-8,11-14,16,18H,9-10,15H2,1-3H3,(H,29,33)
• InChIKey: IQJVMGPKJJYBOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466548
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7965152
• LogD (pH = 7.4): 3.7965217
• Log P: 3.796522
• 摩尔折射率: 136.1146 cm^3
• 极化性: 52.451466 Å^3
• 极化表面积: 100.39 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: 2.85
• LOG S: -6.49
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 6