5-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 320127
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn2c(c1)CN(Cc1c(Cn3nccc3)cccc1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H21N5O2/c25-19(26)18-11-17-14-22(8-4-10-24(17)21-18)12-15-5-1-2-6-16(15)13-23-9-3-7-20-23/h1-3,5-7,9,11H,4,8,10,12-14H2,(H,25,26)
• InChIKey: RBCHFRMXFVUVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[2-(1H-pyrazol-1-ylmethyl)benzyl]-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: 3.1634586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.651546
• LogD (pH = 7.4): -0.9023386
• Log P: -0.6516613
• 摩尔折射率: 121.2908 cm^3
• 极化性: 37.15894 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.5
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5