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

• ChemBase编号: 578962
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1n(c(cc1C)C)CCCNC(=O)Nc1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C19H25N5O2/c1-14-12-15(2)24(22-14)11-5-9-20-19(26)21-16-6-3-7-17(13-16)23-10-4-8-18(23)25/h3,6-7,12-13H,4-5,8-11H2,1-2H3,(H2,20,21,26)
• InChIKey: DNUOIKNBODEUIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.285706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0472791
• LogD (pH = 7.4): 1.050299
• Log P: 1.0503383
• 摩尔折射率: 112.9676 cm^3
• 极化性: 37.79753 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: 2.02
• LOG S: -3.52
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6