N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 427902
• 分子式: C13H16N8OS
• 平均质量: 332.38414
• 单一同位素质量: 332.11677817
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1c[nH]nc1n1cnnn1)C)C)C
• InChI: InChI=1S/C13H16N8OS/c1-7(11-8(2)23-9(3)16-11)20(4)13(22)10-5-14-17-12(10)21-6-15-18-19-21/h5-7H,1-4H3,(H,14,17)
• InChIKey: WXPNPOPNHNXTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.963351
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0064316
• LogD (pH = 7.4): 1.0096887
• Log P: 1.0097317
• 摩尔折射率: 89.1553 cm^3
• 极化性: 31.216063 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.32
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 4