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

• ChemBase编号: 663340
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12c([nH]c(n1)Cc1c(n(nc1C)CC)C)CC(CNC2=O)(C)C
• Canonical SMILES: CCn1nc(c(c1C)Cc1[nH]c2c(n1)C(=O)NCC(C2)(C)C)C
• InChI: InChI=1S/C17H25N5O/c1-6-22-11(3)12(10(2)21-22)7-14-19-13-8-17(4,5)9-18-16(23)15(13)20-14/h6-9H2,1-5H3,(H,18,23)(H,19,20)
• InChIKey: KHWNBTPCNMIMCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.520997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3720727
• LogD (pH = 7.4): 1.3765064
• Log P: 1.3794711
• 摩尔折射率: 101.9835 cm^3
• 极化性: 33.76333 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: 1.73
• LOG S: -2.98
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3