3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase编号: 703877
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2n[nH]c(c2)C2CC2)C)c(cc1)C)N
• Canonical SMILES: CN(C(=O)Nc1cc(ccc1C)S(=O)(=O)N)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H21N5O3S/c1-10-3-6-13(25(17,23)24)8-14(10)18-16(22)21(2)9-12-7-15(20-19-12)11-4-5-11/h3,6-8,11H,4-5,9H2,1-2H3,(H,18,22)(H,19,20)(H2,17,23,24)
• InChIKey: SXMGXCIFBXXVGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3152
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1775477
• LogD (pH = 7.4): 1.1772056
• Log P: 1.1776745
• 摩尔折射率: 96.7111 cm^3
• 极化性: 36.40461 Å^3
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.34
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 5