5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 441924
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C20H21N7O/c1-13-8-14(2)27(25-13)12-15-9-19(24-23-15)20(28)26(3)11-16-10-21-17-6-4-5-7-18(17)22-16/h4-10H,11-12H2,1-3H3,(H,23,24)
• InChIKey: SYXBEFRBGKNCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.114965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4934924
• LogD (pH = 7.4): 1.488194
• Log P: 1.496316
• 摩尔折射率: 116.8627 cm^3
• 极化性: 40.663918 Å^3
• 极化表面积: 92.59 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: -0.33
• LOG S: -2.96
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5