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

• ChemBase编号: 766514
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NCCc1csc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H22N6OS/c1-4-24-13(3)16(12(2)23-24)22-18(25)20-9-7-15-11-26-17(21-15)14-6-5-8-19-10-14/h5-6,8,10-11H,4,7,9H2,1-3H3,(H2,20,22,25)
• InChIKey: XQKFBNIGQZHLBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.409924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7127862
• LogD (pH = 7.4): 1.7253312
• Log P: 1.7255346
• 摩尔折射率: 124.8305 cm^3
• 极化性: 38.886936 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.54
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6