N-cyclopropyl-3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]sulfamoyl}benzamide

• ChemBase编号: 663615
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCc1c(C)n[nH]c1C)NC1CC1
• InChI: InChI=1S/C18H24N4O3S/c1-12-17(13(2)22-21-12)7-4-10-19-26(24,25)16-6-3-5-14(11-16)18(23)20-15-8-9-15/h3,5-6,11,15,19H,4,7-10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: HFVSMVVYBAVZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.883947
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.432191
• LogD (pH = 7.4): 1.4343482
• Log P: 1.435652
• 摩尔折射率: 101.6961 cm^3
• 极化性: 38.71646 Å^3
• 极化表面积: 103.95 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: 3
• Log P: 2.02
• LOG S: -3.67
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 7