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

• ChemBase编号: 462257
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)NCCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)C)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C16H25N5OS/c1-10(2)13-8-14(21(5)20-13)19-16(22)17-7-6-12-9-23-15(18-12)11(3)4/h8-11H,6-7H2,1-5H3,(H2,17,19,22)
• InChIKey: CDWOLKSXVKZTLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.342386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0599246
• LogD (pH = 7.4): 3.0614476
• Log P: 3.0614674
• 摩尔折射率: 104.0843 cm^3
• 极化性: 35.040085 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.22
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6