1-{[1-(2-methylpyridin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}azepan-2-one

• ChemBase编号: 535393
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc(ncc1)C)CN1C(=O)CCCCC1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CN1CCCCCC1=O)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-18-16-20(13-14-24-18)28-22(17-27-15-7-3-6-10-23(27)29)25-21(26-28)12-11-19-8-4-2-5-9-19/h2,4-5,8-9,13-14,16H,3,6-7,10-12,15,17H2,1H3
• InChIKey: RVWVWHXRYAQAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methylpyridin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}azepan-2-one
• IUPAC传统名: 1-{[2-(2-methylpyridin-4-yl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}azepan-2-one
• 别名: 1-{[1-(2-methylpyridin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}azepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9770291
• LogD (pH = 7.4): 2.7857893
• Log P: 3.4630218
• 摩尔折射率: 114.2139 cm^3
• 极化性: 43.880104 Å^3
• 极化表面积: 63.91 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: 3.65
• LOG S: -5.16
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6