3-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-1-(2-methoxyethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 517309
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1n(C)nc(c1c1ccccc1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C20H26N6O2/c1-15-18(17-8-6-5-7-9-17)19(25(3)23-15)22-20(27)26(10-11-28-4)14-16-12-21-24(2)13-16/h5-9,12-13H,10-11,14H2,1-4H3,(H,22,27)
• InChIKey: KTMQGRMPDJDMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-1-(2-methoxyethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-(2,5-dimethyl-4-phenylpyrazol-3-yl)-1-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N'-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.064575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.725495
• LogD (pH = 7.4): 1.7258614
• Log P: 1.725867
• 摩尔折射率: 131.835 cm^3
• 极化性: 42.00187 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 1.74
• LOG S: -3.47
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7