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

• ChemBase编号: 513856
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1ccc(n2nccc2)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1)n1cccn1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26N6O2/c1-15-19(16(2)24(3)23-15)14-25(12-13-28-4)20(27)22-17-6-8-18(9-7-17)26-11-5-10-21-26/h5-11H,12-14H2,1-4H3,(H,22,27)
• InChIKey: QIGGXCVTNBEYSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.554818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.844743
• LogD (pH = 7.4): 1.8468436
• Log P: 1.8468704
• 摩尔折射率: 122.0535 cm^3
• 极化性: 41.321922 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: 1.52
• LOG S: -3.29
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7