1-(2-hydroxyethyl)-3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 635386
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1n(nc(c1)C)CC(C)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cc(nn1CC(C)C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H30N6O2/c1-12(2)10-24-17(9-13(3)20-24)19-18(26)23(7-8-25)11-16-14(4)21-22(6)15(16)5/h9,12,25H,7-8,10-11H2,1-6H3,(H,19,26)
• InChIKey: JZXCTMBKPMGQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(2-hydroxyethyl)-3-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N-(2-hydroxyethyl)-N'-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.19879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0081437
• LogD (pH = 7.4): 1.0107163
• Log P: 1.0107498
• 摩尔折射率: 125.433 cm^3
• 极化性: 38.219254 Å^3
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.21
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 7