N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 384885
• 分子式: C14H12N8OS2
• 平均质量: 372.42808
• 单一同位素质量: 372.05754904
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1n1cnnn1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C14H12N8OS2/c1-21(6-9-7-25-13(17-9)11-3-2-4-24-11)14(23)10-5-15-18-12(10)22-8-16-19-20-22/h2-5,7-8H,6H2,1H3,(H,15,18)
• InChIKey: OOKYVOMJYJACIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-3-(1,2,3,4-tetrazol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-methyl-3-(1H-tetrazol-1-yl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.982721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4739172
• LogD (pH = 7.4): 1.4739585
• Log P: 1.4739602
• 摩尔折射率: 107.1559 cm^3
• 极化性: 34.797558 Å^3
• 极化表面积: 105.48 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: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.41
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5