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

• ChemBase编号: 402686
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12nc(c3c(nn(c3C)CC)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CCn1nc(c(c1C)c1[nH]c2c(n1)C(=O)NCC(C2)(C)C)C
• InChI: InChI=1S/C16H23N5O/c1-6-21-10(3)12(9(2)20-21)14-18-11-7-16(4,5)8-17-15(22)13(11)19-14/h6-8H2,1-5H3,(H,17,22)(H,18,19)
• InChIKey: MCVUSEHJIQWKOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.345586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.445129
• LogD (pH = 7.4): 1.4061828
• Log P: 1.4468367
• 摩尔折射率: 107.9225 cm^3
• 极化性: 32.673504 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: 1.67
• LOG S: -4.53
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2