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

• ChemBase编号: 607169
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)nn(c2c1cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H17N5O/c1-2-21-12-8-4-3-6-10(12)13(20-21)15-18-11-7-5-9-17-16(22)14(11)19-15/h3-4,6,8H,2,5,7,9H2,1H3,(H,17,22)(H,18,19)
• InChIKey: MSHHNHHAIJWQQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.441268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7732632
• LogD (pH = 7.4): 1.542654
• Log P: 1.7776598
• 摩尔折射率: 105.2673 cm^3
• 极化性: 32.975395 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.31
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2