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

• ChemBase编号: 375446
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c2c(CNC(=O)c3c(N4CCCC4)cccc3)cccn2)ncnc1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)NCc1cccnc1n1ncnc1
• InChI: InChI=1S/C19H20N6O/c26-19(16-7-1-2-8-17(16)24-10-3-4-11-24)22-12-15-6-5-9-21-18(15)25-14-20-13-23-25/h1-2,5-9,13-14H,3-4,10-12H2,(H,22,26)
• InChIKey: NZWQXHLAOAUTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 2-(pyrrolidin-1-yl)-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}benzamide
• 别名: 2-pyrrolidin-1-yl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.193357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0613685
• LogD (pH = 7.4): 2.061953
• Log P: 2.0619607
• 摩尔折射率: 102.3077 cm^3
• 极化性: 37.004272 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.44
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5