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

• ChemBase编号: 493787
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: n1(c(nnc1C1CCN(CC1)CCN)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)CCN
• InChI: InChI=1S/C16H27N7/c1-3-23-15(12-22-11-7-18-13(22)2)19-20-16(23)14-4-8-21(9-5-14)10-6-17/h7,11,14H,3-6,8-10,12,17H2,1-2H3
• InChIKey: WCOPDCJCHZEFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-ethyl-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-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanamine
• 别名: 2-(4-{4-ethyl-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): -5.5772815
• LogD (pH = 7.4): -2.9297826
• Log P: -0.68657476
• 摩尔折射率: 93.2229 cm^3
• 极化性: 34.937443 Å^3
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -1.71
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 6