{5-[(2-aminopyridin-3-yl)methyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 790694
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1c(nccc1)N
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cccnc1N)CC
• InChI: InChI=1S/C15H21N5O/c1-2-20-14-5-7-19(9-12(14)13(10-21)18-20)8-11-4-3-6-17-15(11)16/h3-4,6,21H,2,5,7-10H2,1H3,(H2,16,17)
• InChIKey: GPTKAQXDAYVIKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(2-aminopyridin-3-yl)methyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {5-[(2-aminopyridin-3-yl)methyl]-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {5-[(2-aminopyridin-3-yl)methyl]-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.012167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1765044
• LogD (pH = 7.4): -0.050843768
• Log P: 0.016953148
• 摩尔折射率: 95.3135 cm^3
• 极化性: 31.1112 Å^3
• 极化表面积: 80.2 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: -0.64
• LOG S: 0.26
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4