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

• ChemBase编号: 344732
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: S(=O)(=O)(N(CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H20N6O3S/c1-21(26(2,24)25)8-7-17-16(23)14-9-12(19-20-14)10-22-11-18-13-5-3-4-6-15(13)22/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,23)(H,19,20)
• InChIKey: GQVGRVOZOFEOTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.622681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65265197
• LogD (pH = 7.4): -0.39742476
• Log P: -0.36741734
• 摩尔折射率: 97.5371 cm^3
• 极化性: 38.36224 Å^3
• 极化表面积: 112.98 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: 2
• Log P: -0.63
• LOG S: -2.72
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 6