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

• ChemBase编号: 851108
• 分子式: C15H25N7
• 平均质量: 303.4059
• 单一同位素质量: 303.21714384
• SMILES: n1(c(nnc1C1CCN(CC1)CCN)Cn1c(ncc1)C)C
• Canonical SMILES: NCCN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C15H25N7/c1-12-17-6-10-22(12)11-14-18-19-15(20(14)2)13-3-7-21(8-4-13)9-5-16/h6,10,13H,3-5,7-9,11,16H2,1-2H3
• InChIKey: PDHQKMSKPMAIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanamine
• 别名: 2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.935808
• LogD (pH = 7.4): -3.2869353
• Log P: -1.0433828
• 摩尔折射率: 88.4743 cm^3
• 极化性: 33.098038 Å^3
• 极化表面积: 77.79 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: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -1.16
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 5