N-cyclopentyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 564006
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C16H20N4O/c21-16(17-14-8-4-5-9-14)15-12-20(19-18-15)11-10-13-6-2-1-3-7-13/h1-3,6-7,12,14H,4-5,8-11H2,(H,17,21)
• InChIKey: GWHODDLKZAZPOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 极化性: 30.703419 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.842662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8482325
• LogD (pH = 7.4): 2.848219
• Log P: 2.848233
• 摩尔折射率: 92.7023 cm^3

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.76