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

• ChemBase编号: 592355
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H23N5O/c1-16-15-22-8-7-19(16)25-11-4-12-26(14-13-25)21(27)18-6-3-2-5-17(18)20-23-9-10-24-20/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,24)
• InChIKey: RMEBHLRTWIKNDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7214029
• LogD (pH = 7.4): 1.3282803
• Log P: 2.271487
• 摩尔折射率: 117.2845 cm^3
• 极化性: 40.320194 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.41
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3