3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-cyclopropyl-1-{[4-(methylsulfanyl)phenyl]methyl}urea

• ChemBase编号: 575426
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(NC(=O)N(C2CC2)Cc2ccc(SC)cc2)n(ncc1)C1CCCC1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)Nc1ccnn1C1CCCC1)C1CC1
• InChI: InChI=1S/C20H26N4OS/c1-26-18-10-6-15(7-11-18)14-23(16-8-9-16)20(25)22-19-12-13-21-24(19)17-4-2-3-5-17/h6-7,10-13,16-17H,2-5,8-9,14H2,1H3,(H,22,25)
• InChIKey: HHLQMWVCQJQJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-cyclopropyl-1-{[4-(methylsulfanyl)phenyl]methyl}urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-cyclopropyl-1-{[4-(methylsulfanyl)phenyl]methyl}urea
• 别名: N'-(1-cyclopentyl-1H-pyrazol-5-yl)-N-cyclopropyl-N-[4-(methylthio)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.182704
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0148087
• LogD (pH = 7.4): 4.014869
• Log P: 4.0148706
• 摩尔折射率: 118.5437 cm^3
• 极化性: 40.821815 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6