1-(3-{5-[(dimethylamino)methyl]-4-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: 484669
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Cn2ncnc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Cn1cncn1)C
• InChI: InChI=1S/C15H24N8O/c1-20(2)8-13-18-19-15(21(13)3)12-5-4-6-22(7-12)14(24)9-23-11-16-10-17-23/h10-12H,4-9H2,1-3H3
• InChIKey: UACYGCVABQHWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(dimethylamino)methyl]-4-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-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(1H-1,2,4-triazol-1-ylacetyl)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): -2.496887
• LogD (pH = 7.4): -1.5102185
• Log P: -1.459029
• 摩尔折射率: 103.856 cm^3
• 极化性: 34.01587 Å^3
• 极化表面积: 84.97 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: 6
• 质子供体: 0
• Log P: -1.26
• LOG S: -1.86
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 5