N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 526411
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c1(n[nH]c(c1)CN(C(=O)c1ccc(n2cnnc2)cc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cnnc1)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C18H16N6OS/c1-23(10-14-9-16(22-21-14)17-3-2-8-26-17)18(25)13-4-6-15(7-5-13)24-11-19-20-12-24/h2-9,11-12H,10H2,1H3,(H,21,22)
• InChIKey: LBVDZJKGXUDKNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.683816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8326696
• LogD (pH = 7.4): 1.8328288
• Log P: 1.832833
• 摩尔折射率: 112.926 cm^3
• 极化性: 39.06153 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.1
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5