7-(4-chlorophenyl)-2-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 496940
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c12c([nH]c(n1)Cc1n(cnn1)CC)CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: CCn1cnnc1Cc1[nH]c2c(n1)C(=O)NCC(C2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN6O/c1-2-25-10-21-24-16(25)8-15-22-14-7-12(9-20-18(26)17(14)23-15)11-3-5-13(19)6-4-11/h3-6,10,12H,2,7-9H2,1H3,(H,20,26)(H,22,23)
• InChIKey: PUWYLXHWJOFZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chlorophenyl)-2-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-chlorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-chlorophenyl)-2-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.602494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.49244
• LogD (pH = 7.4): 1.5003129
• Log P: 1.5028266
• 摩尔折射率: 101.3855 cm^3
• 极化性: 37.1048 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.79
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4