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

• ChemBase编号: 395837
• 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)Cn2nncc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)Cn1ccnn1
• InChI: InChI=1S/C18H29N9O/c1-23-9-11-25(12-10-23)13-16-20-21-18(24(16)2)15-3-6-26(7-4-15)17(28)14-27-8-5-19-22-27/h5,8,15H,3-4,6-7,9-14H2,1-2H3
• InChIKey: ADIJKPVVKUHBJZ-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-1,2,3-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-(1,2,3-triazol-1-yl)ethanone
• 别名: 1-methyl-4-({4-methyl-5-[1-(1H-1,2,3-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): -3.7531955
• LogD (pH = 7.4): -2.019113
• Log P: -1.4621731
• 摩尔折射率: 119.243 cm^3
• 极化性: 40.332233 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: -1.17
• LOG S: -2.34
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 5