1-(2-methylpyridin-4-yl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 504822
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C20H22N6O/c1-15-13-16(7-8-21-15)25-9-4-10-26(12-11-25)20(27)18-6-3-2-5-17(18)19-22-14-23-24-19/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,22,23,24)
• InChIKey: PYRLHDZTKMVFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 8.626434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5544542
• LogD (pH = 7.4): 0.7626598
• Log P: 1.3698574
• 摩尔折射率: 117.051 cm^3
• 极化性: 39.43976 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.27
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3