1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 363012
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C20H26N6O2/c1-14-6-5-7-16(10-14)12-26-19(11-15(2)24-26)23-20(27)22-17(13-28-4)18-8-9-21-25(18)3/h5-11,17H,12-13H2,1-4H3,(H2,22,23,27)
• InChIKey: KNJCVMATVOEKFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}urea
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N'-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.24766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0720384
• LogD (pH = 7.4): 2.0726204
• Log P: 2.0726283
• 摩尔折射率: 131.0036 cm^3
• 极化性: 40.582542 Å^3
• 极化表面积: 86.0 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: 2.12
• LOG S: -3.8
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7