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

• ChemBase编号: 553544
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(c2c(CNC(=O)C3(N4CCCC4)CCCC3)cccn2)ncnc1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C18H24N6O/c25-17(18(7-1-2-8-18)23-10-3-4-11-23)21-12-15-6-5-9-20-16(15)24-14-19-13-22-24/h5-6,9,13-14H,1-4,7-8,10-12H2,(H,21,25)
• InChIKey: OGZRQDKKTYCALM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.899898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.597555
• LogD (pH = 7.4): 0.02137228
• Log P: 1.5740898
• 摩尔折射率: 97.0906 cm^3
• 极化性: 36.495453 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.9
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5