1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 472345
• 分子式: C27H24N6O2
• 平均质量: 464.51846
• 单一同位素质量: 464.19607404
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C27H24N6O2/c1-18-22(26(34)32(2)17-19-8-6-11-23-20(19)10-7-14-28-23)16-30-33(18)27-29-15-13-24(31-27)21-9-4-5-12-25(21)35-3/h4-16H,17H2,1-3H3
• InChIKey: TYEBFFSVZCMUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N,5-dimethyl-N-(5-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0513334
• LogD (pH = 7.4): 4.069193
• Log P: 4.069426
• 摩尔折射率: 134.8128 cm^3
• 极化性: 52.94484 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.99
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5