N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 497817
• 分子式: C16H19N7O3S
• 平均质量: 389.43216
• 单一同位素质量: 389.1270085
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCCc2ncnn2C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1)NCCc1ncnn1C
• InChI: InChI=1S/C16H19N7O3S/c1-23-15(18-11-20-23)6-7-17-16(24)12-3-2-4-14(9-12)27(25,26)21-10-13-5-8-19-22-13/h2-5,8-9,11,21H,6-7,10H2,1H3,(H,17,24)(H,19,22)
• InChIKey: JVRRDTYBFDFUPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864575
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.23678549
• LogD (pH = 7.4): -0.23792891
• Log P: -0.23660927
• 摩尔折射率: 111.582 cm^3
• 极化性: 37.755157 Å^3
• 极化表面积: 134.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.63
• LOG S: -2.81
• 极化表面积: 134.66 Å^2
• 可自由旋转的化学键: 7