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

• ChemBase编号: 387620
• 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)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1cccc(c1)CC1CCNCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-24-20-7-10-25(13-18(20)19(14-26)23-24)21(27)17-4-2-3-16(12-17)11-15-5-8-22-9-6-15/h2-4,12,15,22,26H,5-11,13-14H2,1H3
• InChIKey: JLJUSBRTPHQNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-methyl-5-[3-(piperidin-4-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-methyl-5-[3-(piperidin-4-ylmethyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {1-methyl-5-[3-(4-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: 13.974879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2130632
• LogD (pH = 7.4): -1.7561406
• Log P: 1.0185152
• 摩尔折射率: 118.059 cm^3
• 极化性: 40.340263 Å^3
• 极化表面积: 70.39 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: 2
• Log P: -0.04
• LOG S: -3.16
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4