2-methyl-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 769563
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H22N6O2/c1-24-18(27)5-4-17(23-24)20(28)26-11-2-3-16(14-26)19-22-10-12-25(19)13-15-6-8-21-9-7-15/h4-10,12,16H,2-3,11,13-14H2,1H3
• InChIKey: PTYOEMLLEDZDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridazin-3-one
• 别名: 2-methyl-6-({3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22819386
• LogD (pH = 7.4): 0.65578246
• Log P: 0.6874632
• 摩尔折射率: 105.1347 cm^3
• 极化性: 39.32282 Å^3
• 极化表面积: 83.69 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: 5
• 质子供体: 0
• Log P: -1.37
• LOG S: -0.8
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4