5-(6-methyl-2-propylpyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 554583
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nn2c(c1)CN(c1nc(nc(c1)C)CCC)CCC2)C(=O)O
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H21N5O2/c1-3-5-14-17-11(2)8-15(18-14)20-6-4-7-21-12(10-20)9-13(19-21)16(22)23/h8-9H,3-7,10H2,1-2H3,(H,22,23)
• InChIKey: ZPLVMTQPDUAKEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methyl-2-propylpyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(6-methyl-2-propylpyrimidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-(6-methyl-2-propylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1650977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0060468214
• LogD (pH = 7.4): -0.60034
• Log P: 0.011119128
• 摩尔折射率: 99.0823 cm^3
• 极化性: 32.224773 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.95
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4