1-(2-methylphenyl)-3-(1-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase编号: 334607
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(N2C(=O)CCC2)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C(N1CCCC1=O)C)Nc1ccccc1C
• InChI: InChI=1S/C23H30N6O3/c1-16-6-3-4-7-19(16)25-23(32)26-20-9-12-24-29(20)18-10-14-27(15-11-18)22(31)17(2)28-13-5-8-21(28)30/h3-4,6-7,9,12,17-18H,5,8,10-11,13-15H2,1-2H3,(H2,25,26,32)
• InChIKey: LAPRJSOUPWUFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-(1-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(2-methylphenyl)-3-(2-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(2-methylphenyl)-N'-(1-{1-[2-(2-oxo-1-pyrrolidinyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3170278
• LogD (pH = 7.4): 1.317067
• Log P: 1.3170881
• 摩尔折射率: 134.0624 cm^3
• 极化性: 45.75269 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -5.38
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5