3-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 414572
• 分子式: C12H19N7OS
• 平均质量: 309.39056
• 单一同位素质量: 309.13717926
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCSc1nnnn1C)C
• InChI: InChI=1S/C12H19N7OS/c1-4-6-19-8-10(9(2)15-19)11(20)13-5-7-21-12-14-16-17-18(12)3/h8H,4-7H2,1-3H3,(H,13,20)
• InChIKey: REROUIZAPZCWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.09
• LOG S: -2.39
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.7199555
• LogD (pH = 7.4): 0.7200892
• Log P: 0.7200912
• 摩尔折射率: 106.8016 cm^3
• 极化性: 30.449211 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.486233
• 质子受体: 5
• 质子供体: 1