1-(2-methoxyphenyl)-N-methyl-N-(quinoxalin-6-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 455963
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1cc2nccnc2cc1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C21H19N5O2/c1-25(13-15-7-8-17-18(11-15)23-10-9-22-17)21(27)16-12-24-26(14-16)19-5-3-4-6-20(19)28-2/h3-12,14H,13H2,1-2H3
• InChIKey: ILNKWROWEUKAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-methyl-N-(quinoxalin-6-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-methyl-N-(quinoxalin-6-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-(6-quinoxalinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2496212
• LogD (pH = 7.4): 2.2496903
• Log P: 2.2496912
• 摩尔折射率: 105.7597 cm^3
• 极化性: 41.7719 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.6
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5