{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine

• ChemBase编号: 488836
• 分子式: C12H19N7S
• 平均质量: 293.39116
• 单一同位素质量: 293.14226464
• SMILES: c1(n(nnn1)C)SCCNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCSc1nnnn1C)C
• InChI: InChI=1S/C12H19N7S/c1-4-6-19-9-11(10(2)15-19)8-13-5-7-20-12-14-16-17-18(12)3/h4,9,13H,1,5-8H2,2-3H3
• InChIKey: WUNCCNBYCYSJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine
• IUPAC传统名: {2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8109123
• LogD (pH = 7.4): -0.1702377
• Log P: 1.0560431
• 摩尔折射率: 105.9646 cm^3
• 极化性: 30.73916 Å^3
• 极化表面积: 73.45 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.07
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 8