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

• ChemBase编号: 519567
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c1(n(ncc1)C(C1CC1)C)NC(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(Nc1ccnn1C(C1CC1)C)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H19N7OS/c1-11(12-3-4-12)24-14(5-8-21-24)23-17(25)20-9-13-10-26-16(22-13)15-18-6-2-7-19-15/h2,5-8,10-12H,3-4,9H2,1H3,(H2,20,23,25)
• InChIKey: PPUSNZZVYFOQRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.288407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.03838
• LogD (pH = 7.4): 2.038441
• Log P: 2.0384424
• 摩尔折射率: 130.3515 cm^3
• 极化性: 36.82821 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: 1.59
• LOG S: -3.25
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6