N-(cyclopropylmethyl)-4-{methyl[2-(1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 481072
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N(CCc1c[nH]nc1)C)c1ccc(C(=O)NCC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N(CCc1c[nH]nc1)C)NCC1CC1
• InChI: InChI=1S/C17H22N4O3S/c1-21(9-8-14-11-19-20-12-14)25(23,24)16-6-4-15(5-7-16)17(22)18-10-13-2-3-13/h4-7,11-13H,2-3,8-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: YTYBMXWZTYZBHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.812458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1986996
• LogD (pH = 7.4): 1.1988387
• Log P: 1.1988406
• 摩尔折射率: 96.9814 cm^3
• 极化性: 37.03708 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 7