N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 756270
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1c(c2nc[nH]n2)cccc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C20H19N7O/c1-13(17-11-24-27(14(17)2)18-9-5-6-10-21-18)25-20(28)16-8-4-3-7-15(16)19-22-12-23-26-19/h3-13H,1-2H3,(H,25,28)(H,22,23,26)
• InChIKey: YJQZENFUCQKSFP-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}-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.828483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6557102
• LogD (pH = 7.4): 2.6404765
• Log P: 2.6560764
• 摩尔折射率: 119.0051 cm^3
• 极化性: 39.91308 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5