{1-methyl-5-[4-(piperidin-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 653629
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(n(nc1CO)C)CCN(C2)C(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1ccc(cc1)CN1CCCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-23-20-9-12-25(14-18(20)19(15-26)22-23)21(27)17-7-5-16(6-8-17)13-24-10-3-2-4-11-24/h5-8,26H,2-4,9-15H2,1H3
• InChIKey: LBAREAFDDHJTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-methyl-5-[4-(piperidin-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-methyl-5-[4-(piperidin-1-ylmethyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {1-methyl-5-[4-(1-piperidinylmethyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.974779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9110293
• LogD (pH = 7.4): -0.29224777
• Log P: 1.2606446
• 摩尔折射率: 118.7217 cm^3
• 极化性: 40.4133 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.02
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4