N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 518557
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1cnn(c1)CCCC(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CCCn1cncn1)Cc1cscc1)C
• InChI: InChI=1S/C15H22N4OS/c1-13(2)8-18(9-14-5-7-21-10-14)15(20)4-3-6-19-12-16-11-17-19/h5,7,10-13H,3-4,6,8-9H2,1-2H3
• InChIKey: VKONTJMCWOZYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-isobutyl-N-(3-thienylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.107626
• LogD (pH = 7.4): 2.1078682
• Log P: 2.1078713
• 摩尔折射率: 96.7527 cm^3
• 极化性: 32.294117 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.35
• LOG S: -3.44
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8