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

• ChemBase编号: 613174
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)CCCC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCCCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C19H30N6O/c1-4-6-7-18(26)23-11-8-16(9-12-23)19-22-21-17(25(19)5-2)14-24-13-10-20-15(24)3/h10,13,16H,4-9,11-12,14H2,1-3H3
• InChIKey: UZPNLEMQTUWAID-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)pentan-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)pentan-1-one
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-pentanoylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07810586
• LogD (pH = 7.4): 0.7046741
• Log P: 0.92697656
• 摩尔折射率: 103.3732 cm^3
• 极化性: 38.704475 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7