3-(3-methoxyphenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 857986
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(C(=O)N(Cc2nc3c(nc2)cccc3)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C21H19N5O2/c1-26(13-15-11-22-18-8-3-4-9-19(18)24-15)21(27)17-12-23-25-20(17)14-6-5-7-16(10-14)28-2/h3-12H,13H2,1-2H3,(H,23,25)
• InChIKey: KPEMMJOLYJKNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-(2-quinoxalinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.607025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5825486
• LogD (pH = 7.4): 2.582336
• Log P: 2.5826042
• 摩尔折射率: 105.3274 cm^3
• 极化性: 42.46415 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 1.18
• LOG S: -2.93
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5