3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(3-methanesulfonamidophenyl)urea

• ChemBase编号: 751575
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCn2c(C3CC3)ccn2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C17H23N5O3S/c1-26(24,25)21-15-5-2-4-14(12-15)20-17(23)18-9-3-11-22-16(8-10-19-22)13-6-7-13/h2,4-5,8,10,12-13,21H,3,6-7,9,11H2,1H3,(H2,18,20,23)
• InChIKey: MZHNTWIDGUZDIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(3-methanesulfonamidophenyl)urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(3-methanesulfonamidophenyl)urea
• 别名: N-{3-[({[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.482452
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.38676962
• LogD (pH = 7.4): 0.3839258
• Log P: 0.3870972
• 摩尔折射率: 111.3785 cm^3
• 极化性: 38.342888 Å^3
• 极化表面积: 105.12 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: 1.92
• LOG S: -3.59
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7