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

• ChemBase编号: 718189
• 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)Nc1cc(c2[nH]ncc2)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)c1[nH]ncc1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26N6O2/c1-14-18(15(2)25(3)24-14)13-26(10-11-28-4)20(27)22-17-7-5-6-16(12-17)19-8-9-21-23-19/h5-9,12H,10-11,13H2,1-4H3,(H,21,23)(H,22,27)
• InChIKey: WTDJWVFFKFOJBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.912838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6302351
• LogD (pH = 7.4): 1.6324214
• Log P: 1.6324624
• 摩尔折射率: 122.3929 cm^3
• 极化性: 41.98934 Å^3
• 极化表面积: 88.07 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: 1.63
• LOG S: -3.38
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7