N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 369883
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cc(n[nH]1)c1n(ccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H21N7O/c1-13(15-12-22-27(14(15)2)19-8-4-5-9-21-19)23-20(28)17-11-16(24-25-17)18-7-6-10-26(18)3/h4-13H,1-3H3,(H,23,28)(H,24,25)
• InChIKey: ONKKJKBKTYEHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.369249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3314023
• LogD (pH = 7.4): 2.3270729
• Log P: 2.3315973
• 摩尔折射率: 108.5946 cm^3
• 极化性: 40.9333 Å^3
• 极化表面积: 93.42 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: 6
• 质子供体: 2
• Log P: 3.45
• LOG S: -6.52
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5