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

• ChemBase编号: 736766
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)NCCc1nc(cs1)C(C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1cccnc1)NCCc1scc(n1)C(C)C
• InChI: InChI=1S/C18H22N6OS/c1-12(2)15-11-26-17(21-15)6-8-20-18(25)22-16-9-14(23-24(16)3)13-5-4-7-19-10-13/h4-5,7,9-12H,6,8H2,1-3H3,(H2,20,22,25)
• InChIKey: NDTNDSBFWFFPOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.269567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4835203
• LogD (pH = 7.4): 2.5017395
• Log P: 2.5019784
• 摩尔折射率: 112.8987 cm^3
• 极化性: 39.62135 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: 2.88
• LOG S: -4.36
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6