1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 416714
• 分子式: C18H29N9O
• 平均质量: 387.48256
• 单一同位素质量: 387.24950659
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2ncnc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)Cn1ncnc1
• InChI: InChI=1S/C18H29N9O/c1-23-7-9-25(10-8-23)11-16-21-22-18(24(16)2)15-3-5-26(6-4-15)17(28)12-27-14-19-13-20-27/h13-15H,3-12H2,1-2H3
• InChIKey: SVFHBMJRDVRVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 1-methyl-4-({4-methyl-5-[1-(1H-1,2,4-triazol-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -4.059037
• LogD (pH = 7.4): -2.3247592
• Log P: -1.7678169
• 摩尔折射率: 120.0601 cm^3
• 极化性: 40.32764 Å^3
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.64
• LOG S: -1.93
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 5