3-(3-cyclopentyl-1-methyl-1H-1,2,4-triazol-5-yl)-N,N-dimethylpropanamide

• ChemBase编号: 490311
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1c(nn(c1CCC(=O)N(C)C)C)C1CCCC1
• Canonical SMILES: CN(C(=O)CCc1nc(nn1C)C1CCCC1)C
• InChI: InChI=1S/C13H22N4O/c1-16(2)12(18)9-8-11-14-13(15-17(11)3)10-6-4-5-7-10/h10H,4-9H2,1-3H3
• InChIKey: UCWWRHHEKBLKOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4232705
• LogD (pH = 7.4): 1.4233313
• Log P: 1.4233321
• 摩尔折射率: 82.3107 cm^3
• 极化性: 26.84188 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.44
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4