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

• ChemBase编号: 818245
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc(N2C(=O)CCC2)ccc1C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cc(ccc1C)N1CCCC1=O
• InChI: InChI=1S/C19H25N5O3/c1-13-6-7-14(24-10-4-5-18(24)25)11-15(13)21-19(26)22-16(12-27-3)17-8-9-20-23(17)2/h6-9,11,16H,4-5,10,12H2,1-3H3,(H2,21,22,26)
• InChIKey: UIMOODIELIDBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N'-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.7
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.0283127
• LogD (pH = 7.4): 1.0284116
• Log P: 1.0284134
• 摩尔折射率: 114.517 cm^3
• 极化性: 38.510887 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.365625
• 质子受体: 4