1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

• ChemBase编号: 844328
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)NCCCN2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nc(cc1C)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C19H25N5O2/c1-14-13-15(2)24(22-14)17-8-6-16(7-9-17)21-19(26)20-10-4-12-23-11-3-5-18(23)25/h6-9,13H,3-5,10-12H2,1-2H3,(H2,20,21,26)
• InChIKey: RURKVBJOHSJHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 14.797632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0490239
• LogD (pH = 7.4): 1.0503217
• Log P: 1.0503383
• 摩尔折射率: 102.6483 cm^3
• 极化性: 38.47423 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.36
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6