1-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 859502
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(n(ncc1)Cc1cnccc1)NC(=O)NCCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccnc1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H22N6OS/c1-13(2)17-22-15(12-26-17)5-8-20-18(25)23-16-6-9-21-24(16)11-14-4-3-7-19-10-14/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H2,20,23,25)
• InChIKey: DOGYKQAALNXZDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.304277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0527482
• LogD (pH = 7.4): 2.1912026
• Log P: 2.1933758
• 摩尔折射率: 112.7471 cm^3
• 极化性: 38.28968 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 1.81
• LOG S: -2.15
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7