3-cyclopentyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase编号: 456168
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CCC1CCCC1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CCC1CCCC1
• InChI: InChI=1S/C13H22N4O/c1-9(13-15-10(2)16-17-13)14-12(18)8-7-11-5-3-4-6-11/h9,11H,3-8H2,1-2H3,(H,14,18)(H,15,16,17)
• InChIKey: APHVKYROJSQUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-cyclopentyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide
• 别名: 3-cyclopentyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.027079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.016931
• LogD (pH = 7.4): 2.007499
• Log P: 2.017345
• 摩尔折射率: 71.0593 cm^3
• 极化性: 26.92038 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.14
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5