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

• ChemBase编号: 462923
• 分子式: C25H34N6O2
• 平均质量: 450.57646
• 单一同位素质量: 450.27432436
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC(n2c(NC(=O)CC(C)C)ccn2)CC1
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C25H34N6O2/c1-18(2)16-24(32)27-23-10-13-26-30(23)20-11-14-29(15-12-20)17-22-19(3)28(4)31(25(22)33)21-8-6-5-7-9-21/h5-10,13,18,20H,11-12,14-17H2,1-4H3,(H,27,32)
• InChIKey: KZRYNFZRFQLIPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8465646
• LogD (pH = 7.4): 0.90247244
• Log P: 2.0393653
• 摩尔折射率: 142.5926 cm^3
• 极化性: 49.472355 Å^3
• 极化表面积: 73.71 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: 1
• Log P: 1.0
• LOG S: -5.75
• 极化表面积: 77.09 Å^2
• 可自由旋转的化学键: 6