N-butyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 752303
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1cscc1)CCCC)C
• Canonical SMILES: CCCCN(C(=O)CCc1nncn1C)Cc1cscc1
• InChI: InChI=1S/C15H22N4OS/c1-3-4-8-19(10-13-7-9-21-11-13)15(20)6-5-14-17-16-12-18(14)2/h7,9,11-12H,3-6,8,10H2,1-2H3
• InChIKey: UZWNGOJCLAPCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-butyl-3-(4-methyl-1,2,4-triazol-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-butyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5349773
• LogD (pH = 7.4): 1.5351491
• Log P: 1.5351512
• 摩尔折射率: 86.6673 cm^3
• 极化性: 32.22373 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: 0.92
• LOG S: -2.22
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8