3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}urea

• ChemBase编号: 351220
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H21N7OS/c26-18(24-15-7-11-22-25(15)14-4-1-2-5-14)21-10-6-13-12-27-17(23-13)16-19-8-3-9-20-16/h3,7-9,11-12,14H,1-2,4-6,10H2,(H2,21,24,26)
• InChIKey: COGSPALZELEVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}urea
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.313589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3414686
• LogD (pH = 7.4): 2.3415298
• Log P: 2.341531
• 摩尔折射率: 135.1033 cm^3
• 极化性: 38.660706 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.93
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6