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

• ChemBase编号: 531295
• 分子式: C16H14N8OS
• 平均质量: 366.40036
• 单一同位素质量: 366.10112811
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1n1cnnn1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H14N8OS/c1-23(8-12-9-26-15(19-12)11-5-3-2-4-6-11)16(25)13-7-17-20-14(13)24-10-18-21-22-24/h2-7,9-10H,8H2,1H3,(H,17,20)
• InChIKey: OVSOPDDKXFIXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1H-tetrazol-1-yl)-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): 1.6966875
• LogD (pH = 7.4): 1.6968094
• Log P: 1.6968122
• 摩尔折射率: 110.266 cm^3
• 极化性: 36.032127 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: 0.62
• LOG S: -2.39
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5