N,1,3-trimethyl-N-{1-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 597749
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)C3=NNC(=O)CC3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H32N6O3/c1-17-15-22(30(3)28-17)25(34)29(2)21(16-18-7-5-4-6-8-18)19-11-13-31(14-12-19)24(33)20-9-10-23(32)27-26-20/h4-8,15,19,21H,9-14,16H2,1-3H3,(H,27,32)
• InChIKey: JZNPXDLXDREZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{1-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-{1-[1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-(1-{1-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-4-piperidinyl}-2-phenylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2981918
• LogD (pH = 7.4): 1.298289
• Log P: 1.2983124
• 摩尔折射率: 140.3989 cm^3
• 极化性: 48.751247 Å^3
• 极化表面积: 99.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -5.48
• 极化表面积: 99.9 Å^2
• 可自由旋转的化学键: 6