2-ethyl-1-{6-hydroxy-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl}butan-1-one

• ChemBase编号: 638656
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: n1c([nH]nc1C)CN1CC(CN(C(=O)C(CC)CC)CC1)O
• Canonical SMILES: CCC(C(=O)N1CCN(CC(C1)O)Cc1[nH]nc(n1)C)CC
• InChI: InChI=1S/C15H27N5O2/c1-4-12(5-2)15(22)20-7-6-19(8-13(21)9-20)10-14-16-11(3)17-18-14/h12-13,21H,4-10H2,1-3H3,(H,16,17,18)
• InChIKey: HUYJFGMHXXEYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{6-hydroxy-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl}butan-1-one
• IUPAC传统名: 2-ethyl-1-{6-hydroxy-4-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl}butan-1-one
• 别名: 1-(2-ethylbutanoyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.533413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58712965
• LogD (pH = 7.4): 0.7501893
• Log P: 0.78322995
• 摩尔折射率: 86.1008 cm^3
• 极化性: 32.76597 Å^3
• 极化表面积: 85.35 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.11
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5