3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea

• ChemBase编号: 716930
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1ccc(cc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-3-17(18-10-11-21-24(18)2)23-20(27)22-16-8-6-15(7-9-16)14-19(26)25-12-4-5-13-25/h6-11,17H,3-5,12-14H2,1-2H3,(H2,22,23,27)
• InChIKey: MBGRBEXZUHECHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[1-(2-methylpyrazol-3-yl)propyl]-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-N'-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.50899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7963713
• LogD (pH = 7.4): 1.7964721
• Log P: 1.7964737
• 摩尔折射率: 117.2949 cm^3
• 极化性: 39.720024 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: 1.37
• LOG S: -3.06
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6