N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}cyclopentanecarboxamide

• ChemBase编号: 465460
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)C1CCCC1)C
• Canonical SMILES: CC(c1nncn1C(C)C)NC(=O)C1CCCC1
• InChI: InChI=1S/C13H22N4O/c1-9(2)17-8-14-16-12(17)10(3)15-13(18)11-6-4-5-7-11/h8-11H,4-7H2,1-3H3,(H,15,18)
• InChIKey: LBQWWCUEXVVKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}cyclopentanecarboxamide
• IUPAC传统名: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]cyclopentanecarboxamide
• 别名: N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.156424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1467562
• LogD (pH = 7.4): 1.1468605
• Log P: 1.1468625
• 摩尔折射率: 71.6324 cm^3
• 极化性: 26.927393 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3