5-[1-(methoxymethyl)cyclobutanecarbonyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 504246
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c12c(nn(c1CCN(C(=O)C1(COC)CCC1)C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C20H24N4O4/c1-28-13-20(6-2-7-20)19(27)23-10-5-16-15(12-23)17(18(25)26)22-24(16)11-14-3-8-21-9-4-14/h3-4,8-9H,2,5-7,10-13H2,1H3,(H,25,26)
• InChIKey: AGLUTHIROFAIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(methoxymethyl)cyclobutanecarbonyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[1-(methoxymethyl)cyclobutanecarbonyl]-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0952194
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.59071684
• LogD (pH = 7.4): -2.0962436
• Log P: -0.17160676
• 摩尔折射率: 113.4398 cm^3
• 极化性: 38.848442 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.79
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6