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

• ChemBase编号: 669753
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(CCC(=O)NC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CNC(=O)CCN1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C18H29N7O/c1-4-25-16(13-24-12-8-20-14(24)2)21-22-18(25)15-5-9-23(10-6-15)11-7-17(26)19-3/h8,12,15H,4-7,9-11,13H2,1-3H3,(H,19,26)
• InChIKey: QKEWUGUPECMTSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.884481
• LogD (pH = 7.4): -2.447491
• Log P: -0.75786144
• 摩尔折射率: 102.776 cm^3
• 极化性: 38.32016 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.79
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7