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

• ChemBase编号: 462669
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)CC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C17H26N6O/c1-4-16(24)21-9-6-14(7-10-21)17-20-19-15(23(17)5-2)12-22-11-8-18-13(22)3/h8,11,14H,4-7,9-10,12H2,1-3H3
• InChIKey: JHZFOUOOMXQZRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.967243
• LogD (pH = 7.4): -0.18446322
• Log P: 0.037839238
• 摩尔折射率: 94.1712 cm^3
• 极化性: 35.030357 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.04
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5