dimethyl({4-methyl-5-[1-(4-methylphthalazin-1-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 606658
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2nnc(c3c2cccc3)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1nnc(c2c1cccc2)C)C
• InChI: InChI=1S/C20H27N7/c1-14-16-9-5-6-10-17(16)20(24-21-14)27-11-7-8-15(12-27)19-23-22-18(26(19)4)13-25(2)3/h5-6,9-10,15H,7-8,11-13H2,1-4H3
• InChIKey: QLIBRSZAXUHBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(4-methylphthalazin-1-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(4-methylphthalazin-1-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(4-methylphthalazin-1-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13901895
• LogD (pH = 7.4): 1.2475545
• Log P: 1.3071437
• 摩尔折射率: 111.5685 cm^3
• 极化性: 41.69898 Å^3
• 极化表面积: 62.97 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: 1.35
• LOG S: -2.01
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4