N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 751653
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccc(=O)n(n1)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H26N6O3/c1-15-14-16(2)29(25-15)18-9-7-17(8-10-18)24-22(31)20-6-4-5-13-28(20)23(32)19-11-12-21(30)27(3)26-19/h7-12,14,20H,4-6,13H2,1-3H3,(H,24,31)
• InChIKey: LGYZOOGBKDWTBX-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-1,6-dihydropyridazine-3-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.266501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9168253
• LogD (pH = 7.4): 1.9181231
• Log P: 1.9181397
• 摩尔折射率: 123.0967 cm^3
• 极化性: 45.686333 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: 1.33
• LOG S: -6.23
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 4