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

• ChemBase编号: 358472
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC2(CC2)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCC1(C)CC1
• InChI: InChI=1S/C23H31N5O3/c1-23(12-13-23)11-7-21(29)27-15-9-17(10-16-27)28-20(8-14-24-28)26-22(30)25-18-5-3-4-6-19(18)31-2/h3-6,8,14,17H,7,9-13,15-16H2,1-2H3,(H2,25,26,30)
• InChIKey: PZFGIRUUPODXBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4447856
• LogD (pH = 7.4): 2.4446511
• Log P: 2.444849
• 摩尔折射率: 131.4454 cm^3
• 极化性: 45.279808 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -6.2
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6