3-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea

• ChemBase编号: 599038
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(=O)(Nc1ccc(SCCc2ncccc2)cc1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Nc1ccc(cc1)SCCc1ccccn1
• InChI: InChI=1S/C20H25N3O2S/c24-18-8-4-16(5-9-18)22-20(25)23-17-6-10-19(11-7-17)26-14-12-15-3-1-2-13-21-15/h1-3,6-7,10-11,13,16,18,24H,4-5,8-9,12,14H2,(H2,22,23,25)/t16-,18-
• InChIKey: UHIKXYILWUYJGM-SAABIXHNSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• IUPAC传统名: 3-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• 别名: N-(trans-4-hydroxycyclohexyl)-N'-{4-[(2-pyridin-2-ylethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.586554
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5931542
• LogD (pH = 7.4): 2.8585196
• Log P: 2.8633633
• 摩尔折射率: 106.6191 cm^3
• 极化性: 40.784775 Å^3
• 极化表面积: 74.25 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: 3
• 质子供体: 3
• Log P: 2.45
• LOG S: -2.7
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6