N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 364384
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: N1=C(C(=O)N2CCC(C(=O)Nc3ccc(n4nc(cc4C)C)cc3)CC2)CCC(=O)N1C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1=NN(C(=O)CC1)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H28N6O3/c1-15-14-16(2)29(25-15)19-6-4-18(5-7-19)24-22(31)17-10-12-28(13-11-17)23(32)20-8-9-21(30)27(3)26-20/h4-7,14,17H,8-13H2,1-3H3,(H,24,31)
• InChIKey: QLTOQHDPOZPMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3242285
• LogD (pH = 7.4): 1.3255261
• Log P: 1.3255427
• 摩尔折射率: 122.4367 cm^3
• 极化性: 45.931084 Å^3
• 极化表面积: 99.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -6.67
• 极化表面积: 99.9 Å^2
• 可自由旋转的化学键: 4