N-methyl-4-sulfamoyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

• ChemBase编号: 530717
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2n[nH]c3c2CCCC3)C)cc1)N
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)N)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H20N4O3S/c1-20(10-15-13-4-2-3-5-14(13)18-19-15)16(21)11-6-8-12(9-7-11)24(17,22)23/h6-9H,2-5,10H2,1H3,(H,18,19)(H2,17,22,23)
• InChIKey: QOWRRPVJVOJZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-sulfamoyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• IUPAC传统名: N-methyl-4-sulfamoyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• 别名: 4-(aminosulfonyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.943133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2036201
• LogD (pH = 7.4): 1.2026445
• Log P: 1.2037458
• 摩尔折射率: 92.3792 cm^3
• 极化性: 35.051594 Å^3
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.22
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 4