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

• ChemBase编号: 383276
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nn2c(c1)CN(Cc1n(c3ncccn3)ccc1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CCC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C17H18N6O2/c24-16(25)15-10-14-12-21(7-3-9-23(14)20-15)11-13-4-1-8-22(13)17-18-5-2-6-19-17/h1-2,4-6,8,10H,3,7,9,11-12H2,(H,24,25)
• InChIKey: MYLHLNUQVXBNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]-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: 3.1373312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1548064
• LogD (pH = 7.4): -1.5565233
• Log P: -1.1501393
• 摩尔折射率: 114.015 cm^3
• 极化性: 34.550404 Å^3
• 极化表面积: 89.07 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: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.51
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4