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

• ChemBase编号: 589612
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12nc(C3(Cn4nc(cc4C)C)CC3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H25N5O/c1-11-7-12(2)23(22-11)10-18(5-6-18)16-20-13-8-17(3,4)9-19-15(24)14(13)21-16/h7H,5-6,8-10H2,1-4H3,(H,19,24)(H,20,21)
• InChIKey: GVZWZFFRIKHHLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.495509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7277216
• LogD (pH = 7.4): 1.7320474
• Log P: 1.7351855
• 摩尔折射率: 103.9846 cm^3
• 极化性: 34.87983 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: 1.76
• LOG S: -3.09
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3