5,6-dimethyl-2-{[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 314492
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)Cn1nc(c(cc1=O)C)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cn1nc(C)c(cc1=O)C)C
• InChI: InChI=1S/C16H24N6O/c1-11-9-16(23)21(18-12(11)2)10-15-17-13(3)19-22(15)14-5-7-20(4)8-6-14/h9,14H,5-8,10H2,1-4H3
• InChIKey: GPPXIWQGNUUQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-{[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}pyridazin-3-one
• 别名: 5,6-dimethyl-2-{[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}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): -2.4616952
• LogD (pH = 7.4): -0.6984982
• Log P: 0.5410481
• 摩尔折射率: 101.7838 cm^3
• 极化性: 33.65211 Å^3
• 极化表面积: 66.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.6
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3