3-(hydroxymethyl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 748586
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C14H22N4O3/c1-17-6-3-11-10(7-17)12(16-15-11)13(20)18-5-2-4-14(21,8-18)9-19/h19,21H,2-9H2,1H3,(H,15,16)
• InChIKey: REEXRJLCBBAXNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 9.893696
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9322407
• LogD (pH = 7.4): -1.5245324
• Log P: -1.3570132
• 摩尔折射率: 79.7708 cm^3
• 极化性: 29.688091 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -3.03
• LOG S: -0.07
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 2