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

• ChemBase编号: 742817
• 分子式: C9H13N7OS
• 平均质量: 267.31082
• 单一同位素质量: 267.09022907
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C9H13N7OS/c1-6-5-7(12-11-6)8(17)10-3-4-18-9-13-14-15-16(9)2/h5H,3-4H2,1-2H3,(H,10,17)(H,11,12)
• InChIKey: KKLFDOMWSHROEP-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}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.876432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36310273
• LogD (pH = 7.4): -0.3643283
• Log P: -0.36291406
• 摩尔折射率: 82.1905 cm^3
• 极化性: 25.053934 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -1.8
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5