5-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 583499
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C#CCCO)cc1)C)C(=O)O
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C19H21N3O3/c1-21-17-9-10-22(13-16(17)18(20-21)19(24)25)12-15-7-5-14(6-8-15)4-2-3-11-23/h5-8,23H,3,9-13H2,1H3,(H,24,25)
• InChIKey: VLTOGFSQZDRMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[4-(4-hydroxybut-1-yn-1-yl)benzyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.077397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8910308
• LogD (pH = 7.4): -1.0416105
• Log P: -0.8922372
• 摩尔折射率: 105.5012 cm^3
• 极化性: 35.79752 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.7
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6