1-methyl-6-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 552198
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(C(=O)NCC(N2CCCCC2)c2cnccc2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C18H23N5O2/c1-22-17(24)8-7-15(21-22)18(25)20-13-16(14-6-5-9-19-12-14)23-10-3-2-4-11-23/h5-9,12,16H,2-4,10-11,13H2,1H3,(H,20,25)
• InChIKey: SBZRYYPMUQQARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.713524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4554962
• LogD (pH = 7.4): 0.25367984
• Log P: 0.7386845
• 摩尔折射率: 96.1349 cm^3
• 极化性: 36.347897 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.59
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5