N-(cyclopropylmethyl)-4-{[2-(pyrazin-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 377993
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC2CC2)cc1)NCCc1nccnc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCc1nccnc1)NCC1CC1
• InChI: InChI=1S/C17H20N4O3S/c22-17(20-11-13-1-2-13)14-3-5-16(6-4-14)25(23,24)21-8-7-15-12-18-9-10-19-15/h3-6,9-10,12-13,21H,1-2,7-8,11H2,(H,20,22)
• InChIKey: NZJMXLQFYOWHEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.897917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26543924
• LogD (pH = 7.4): 0.2642387
• Log P: 0.26545918
• 摩尔折射率: 93.5057 cm^3
• 极化性: 36.59625 Å^3
• 极化表面积: 101.05 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: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.39
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7