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

• ChemBase编号: 729015
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(Cn2nnc(c2)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)Cn1nnc(c1)c1cccnc1
• InChI: InChI=1S/C19H21N7O2/c1-24-18(27)7-6-16(22-24)19(28)25-9-3-4-14(11-25)12-26-13-17(21-23-26)15-5-2-8-20-10-15/h2,5-8,10,13-14H,3-4,9,11-12H2,1H3
• InChIKey: KXCHFPWPUXMPQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6868307
• LogD (pH = 7.4): 0.70102483
• Log P: 0.70120955
• 摩尔折射率: 114.8525 cm^3
• 极化性: 39.874866 Å^3
• 极化表面积: 96.58 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: 0
• Log P: -0.83
• LOG S: -2.57
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 6