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

• ChemBase编号: 474485
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12nc(c3c(nn(c3C)CCC)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CCCn1nc(c(c1C)c1[nH]c2c(n1)C(=O)NCC(C2)(C)C)C
• InChI: InChI=1S/C17H25N5O/c1-6-7-22-11(3)13(10(2)21-22)15-19-12-8-17(4,5)9-18-16(23)14(12)20-15/h6-9H2,1-5H3,(H,18,23)(H,19,20)
• InChIKey: YRJNXVKPQXFKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-propyl-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-(3,5-dimethyl-1-propylpyrazol-4-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3,5-dimethyl-1-propyl-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: 8.345538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9676558
• LogD (pH = 7.4): 1.928701
• Log P: 1.9693592
• 摩尔折射率: 112.4465 cm^3
• 极化性: 34.513016 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: 2.2
• LOG S: -3.38
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3