1-(2-chloro-5-sulfamoylphenyl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 447406
• 分子式: C15H18ClN5O3S
• 平均质量: 383.85312
• 单一同位素质量: 383.08188814
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCC2(CC2)Cn2nccc2)c(cc1)Cl)N
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)S(=O)(=O)N)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C15H18ClN5O3S/c16-12-3-2-11(25(17,23)24)8-13(12)20-14(22)18-9-15(4-5-15)10-21-7-1-6-19-21/h1-3,6-8H,4-5,9-10H2,(H2,17,23,24)(H2,18,20,22)
• InChIKey: SXEWHYYAMNZZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-sulfamoylphenyl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-(2-chloro-5-sulfamoylphenyl)-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: 4-chloro-3-{[({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}amino)carbonyl]amino}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.561614
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1084841
• LogD (pH = 7.4): 1.1060076
• Log P: 1.1086521
• 摩尔折射率: 106.272 cm^3
• 极化性: 36.6747 Å^3
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.02
• LOG S: -3.33
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 6