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

• ChemBase编号: 741589
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)NC(c1n(cnn1)C(C)C)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1C)C)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C19H25N7O/c1-12(2)25-11-20-23-18(25)15(5)21-19(27)22-17-10-14(4)24-26(17)16-9-7-6-8-13(16)3/h6-12,15H,1-5H3,(H2,21,22,27)
• InChIKey: GHTNYZWODBRRCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2051945
• LogD (pH = 7.4): 2.2055237
• Log P: 2.205529
• 摩尔折射率: 107.4107 cm^3
• 极化性: 39.761753 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.56
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5