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

• ChemBase编号: 641179
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)NCCC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C18H29N7O/c1-4-8-20-18(26)23-10-6-15(7-11-23)17-22-21-16(25(17)5-2)13-24-12-9-19-14(24)3/h9,12,15H,4-8,10-11,13H2,1-3H3,(H,20,26)
• InChIKey: LFKJJPHHGMFKTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8983181
• LogD (pH = 7.4): -0.11553819
• Log P: 0.10676427
• 摩尔折射率: 102.3903 cm^3
• 极化性: 38.01436 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.76
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6