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

• ChemBase编号: 515618
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c([nH]c(n1)CCn1ncc3c1cccc3)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCn1ncc2c1cccc2)(C)C
• InChI: InChI=1S/C18H21N5O/c1-18(2)9-13-16(17(24)19-11-18)22-15(21-13)7-8-23-14-6-4-3-5-12(14)10-20-23/h3-6,10H,7-9,11H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: MXQBZACVPSPTMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.784287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7794023
• LogD (pH = 7.4): 1.7861809
• Log P: 1.7878572
• 摩尔折射率: 103.2978 cm^3
• 极化性: 35.888775 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.17
• LOG S: -3.42
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3