N-cyclopropyl-3-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 397936
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H32N4O2/c1-17-21(23(29)27(25(17)2)20-8-4-3-5-9-20)16-26-14-6-7-18(15-26)10-13-22(28)24-19-11-12-19/h3-5,8-9,18-19H,6-7,10-16H2,1-2H3,(H,24,28)
• InChIKey: PLPQVVRRDAWKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.57185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4105949
• LogD (pH = 7.4): 0.2455579
• Log P: 1.7090303
• 摩尔折射率: 115.6865 cm^3
• 极化性: 44.27092 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.96
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 7