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

• ChemBase编号: 635720
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nc(c2c(c1=O)cccc2)C)Cc1nc(nn1C)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H26N6O/c1-14-16-6-4-5-7-17(16)20(27)26(22-14)13-19-21-18(23-25(19)3)12-15-8-10-24(2)11-9-15/h4-7,15H,8-13H2,1-3H3
• InChIKey: PFBWITQARMKOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-({1-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-({2-methyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl}methyl)phthalazin-1-one
• 别名: 4-methyl-2-({1-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)phthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3828388
• LogD (pH = 7.4): 0.30475187
• Log P: 1.8310856
• 摩尔折射率: 117.8359 cm^3
• 极化性: 39.562428 Å^3
• 极化表面积: 66.62 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: 0.91
• LOG S: -2.65
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4