3-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)-N-cyclopentylpropanamide

• ChemBase编号: 360535
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1c(nn(c1CCC(=O)NC1CCCC1)CCCC)C1CCCC1
• Canonical SMILES: CCCCn1nc(nc1CCC(=O)NC1CCCC1)C1CCCC1
• InChI: InChI=1S/C19H32N4O/c1-2-3-14-23-17(21-19(22-23)15-8-4-5-9-15)12-13-18(24)20-16-10-6-7-11-16/h15-16H,2-14H2,1H3,(H,20,24)
• InChIKey: ZCYOIEHLQXYQFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.698376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7271826
• LogD (pH = 7.4): 3.7272391
• Log P: 3.7272398
• 摩尔折射率: 107.7008 cm^3
• 极化性: 37.15005 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.42
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8