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

• ChemBase编号: 639480
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N(Cc1cn(nc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc(nn1C)c1ccccc1)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H26N6O2/c1-4-26-15-16(13-21-26)14-25(10-11-28-3)20(27)22-19-12-18(23-24(19)2)17-8-6-5-7-9-17/h5-9,12-13,15H,4,10-11,14H2,1-3H3,(H,22,27)
• InChIKey: RDRCRHBNDYJUMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.150567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.337013
• LogD (pH = 7.4): 2.3371527
• Log P: 2.337155
• 摩尔折射率: 131.6201 cm^3
• 极化性: 42.078407 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.49
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8