5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(methylsulfamoyl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 371022
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C15H18N6O3S/c1-16-25(23,24)7-6-17-15(22)13-8-11(19-20-13)9-21-10-18-12-4-2-3-5-14(12)21/h2-5,8,10,16H,6-7,9H2,1H3,(H,17,22)(H,19,20)
• InChIKey: LPQAHQDVGGPHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(methylsulfamoyl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[2-(methylsulfamoyl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-{2-[(methylamino)sulfonyl]ethyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.622493
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.724139
• LogD (pH = 7.4): -0.46892133
• Log P: -0.4389042
• 摩尔折射率: 92.7642 cm^3
• 极化性: 36.52876 Å^3
• 极化表面积: 121.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.41
• LOG S: -1.95
• 极化表面积: 121.77 Å^2
• 可自由旋转的化学键: 6