1-(3,4-dimethoxyphenyl)-N-(4H-1,2,4-triazol-4-yl)cyclopentane-1-carboxamide

• ChemBase编号: 727375
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(C1(c2cc(c(cc2)OC)OC)CCCC1)Nn1cnnc1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)C(=O)Nn1cnnc1
• InChI: InChI=1S/C16H20N4O3/c1-22-13-6-5-12(9-14(13)23-2)16(7-3-4-8-16)15(21)19-20-10-17-18-11-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,19,21)
• InChIKey: KUDJGVUNPDEHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-N-(4H-1,2,4-triazol-4-yl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-N-(1,2,4-triazol-4-yl)cyclopentane-1-carboxamide
• 别名: 1-(3,4-dimethoxyphenyl)-N-4H-1,2,4-triazol-4-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.493237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.679122
• LogD (pH = 7.4): 0.67915714
• Log P: 0.6791607
• 摩尔折射率: 87.6292 cm^3
• 极化性: 32.44957 Å^3
• 极化表面积: 78.27 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: -2.72
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5