7,7-dimethyl-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 571856
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: c12c([nH]c(n1)CSc1n(cnn1)C)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CSc1nncn1C)(C)C
• InChI: InChI=1S/C13H18N6OS/c1-13(2)4-8-10(11(20)14-6-13)17-9(16-8)5-21-12-18-15-7-19(12)3/h7H,4-6H2,1-3H3,(H,14,20)(H,16,17)
• InChIKey: LBNXRHNNOXRVII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.882581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24869163
• LogD (pH = 7.4): 0.23766296
• Log P: 0.24999419
• 摩尔折射率: 83.8148 cm^3
• 极化性: 30.722134 Å^3
• 极化表面积: 88.49 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: 2
• Log P: -0.17
• LOG S: -2.6
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3