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

• ChemBase编号: 598224
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C18H28N6O/c1-4-6-17(25)22-10-7-15(8-11-22)18-21-20-16(24(18)5-2)13-23-12-9-19-14(23)3/h9,12,15H,4-8,10-11,13H2,1-3H3
• InChIKey: ZONJCMYVBODOEA-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)butan-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)butan-1-one
• 别名: 1-butyryl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52267444
• LogD (pH = 7.4): 0.26010546
• Log P: 0.4824079
• 摩尔折射率: 98.7722 cm^3
• 极化性: 36.866985 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 1.03
• LOG S: -2.59
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6