3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea

• ChemBase编号: 636038
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: c1(n(nnn1)CCCC)NC(=O)N(Cc1cscc1)C
• Canonical SMILES: CCCCn1nnnc1NC(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C12H18N6OS/c1-3-4-6-18-11(14-15-16-18)13-12(19)17(2)8-10-5-7-20-9-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,14,16,19)
• InChIKey: JLZVNYJMJXOKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-(1-butyl-1,2,3,4-tetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
• 别名: N'-(1-butyl-1H-tetrazol-5-yl)-N-methyl-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 8.752466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.217062
• LogD (pH = 7.4): 2.1993794
• Log P: 2.2172928
• 摩尔折射率: 91.933 cm^3
• 极化性: 28.872976 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.41
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6