N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,3,4-trimethyl-5-sulfamoylbenzamide

• ChemBase编号: 588307
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H26N4O3S/c1-12-9-14(10-18(13(12)2)27(20,25)26)19(24)23(3)11-17-15-7-5-4-6-8-16(15)21-22-17/h9-10H,4-8,11H2,1-3H3,(H,21,22)(H2,20,25,26)
• InChIKey: RXGAZEGHQTZXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,3,4-trimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,3,4-trimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,4,5-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.176014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6750371
• LogD (pH = 7.4): 2.6745121
• Log P: 2.6751573
• 摩尔折射率: 107.0626 cm^3
• 极化性: 40.402977 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: 2.22
• LOG S: -3.94
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 4