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

• ChemBase编号: 854853
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(ncnc1)c1ccc(CNC(=O)C(N2CCCC2)c2cnccc2)cc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H22N6O/c27-20(19(25-10-1-2-11-25)17-4-3-9-21-13-17)23-12-16-5-7-18(8-6-16)26-15-22-14-24-26/h3-9,13-15,19H,1-2,10-12H2,(H,23,27)
• InChIKey: AREIZXAQTRSVSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.769294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45029834
• LogD (pH = 7.4): 1.0861937
• Log P: 1.3332126
• 摩尔折射率: 104.682 cm^3
• 极化性: 40.105385 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.19
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6