3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1-(6-methoxypyridin-3-yl)urea

• ChemBase编号: 786992
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)Nc1cnc(cc1)OC)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(nc1)OC)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H27N5O3/c1-6-23-14(3)16(13(2)21-23)12-22(9-10-25-4)18(24)20-15-7-8-17(26-5)19-11-15/h7-8,11H,6,9-10,12H2,1-5H3,(H,20,24)
• InChIKey: GNJKTANFYYOQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1-(6-methoxypyridin-3-yl)urea
• IUPAC传统名: 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1-(6-methoxypyridin-3-yl)urea
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-N'-(6-methoxypyridin-3-yl)urea

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.3349009
• LogD (pH = 7.4): 1.3369435
• Log P: 1.3369738
• 摩尔折射率: 113.0602 cm^3
• 极化性: 37.743332 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.404045
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.72
• LOG S: -3.3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5