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

• ChemBase编号: 834107
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C15H24N4O3/c1-18-7-3-12-11(9-18)13(17-16-12)14(21)19-6-2-4-15(22,10-20)5-8-19/h20,22H,2-10H2,1H3,(H,16,17)
• InChIKey: NLJODJMYOCBIIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.906667
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8723185
• LogD (pH = 7.4): -1.4645455
• Log P: -1.2970536
• 摩尔折射率: 84.6362 cm^3
• 极化性: 31.518295 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: -2.77
• LOG S: -0.39
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 2