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

• ChemBase编号: 666605
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(n2ncnc2)nccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1cccnc1n1cncn1)(C)C
• InChI: InChI=1S/C16H17N7O/c1-16(2)6-11-12(15(24)19-7-16)22-13(21-11)10-4-3-5-18-14(10)23-9-17-8-20-23/h3-5,8-9H,6-7H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: IWOCZMFWBWGCFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.396612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1063472
• LogD (pH = 7.4): 1.0709442
• Log P: 1.1073213
• 摩尔折射率: 100.2217 cm^3
• 极化性: 33.38575 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.55
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 2