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

• ChemBase编号: 739132
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(nn2c(c1)CN(Cc1n(ccn1)C)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CCC2)Cc1nccn1C
• InChI: InChI=1S/C13H17N5O2/c1-16-6-3-14-12(16)9-17-4-2-5-18-10(8-17)7-11(15-18)13(19)20/h3,6-7H,2,4-5,8-9H2,1H3,(H,19,20)
• InChIKey: SMIARCCXMAKWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[(1-methylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(1-methyl-1H-imidazol-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: 3.1242747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9604068
• LogD (pH = 7.4): -2.514011
• Log P: -1.9306419
• 摩尔折射率: 84.9533 cm^3
• 极化性: 27.619043 Å^3
• 极化表面积: 76.18 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.56
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 3