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

• ChemBase编号: 339095
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1c(Cl)cncc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccncc1Cl)CC
• InChI: InChI=1S/C15H19ClN4O/c1-2-20-15-4-6-19(9-12(15)14(10-21)18-20)8-11-3-5-17-7-13(11)16/h3,5,7,21H,2,4,6,8-10H2,1H3
• InChIKey: ATAKRRLOFDQCBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(3-chloropyridin-4-yl)methyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {5-[(3-chloropyridin-4-yl)methyl]-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {5-[(3-chloropyridin-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22103469
• LogD (pH = 7.4): 0.8377223
• Log P: 0.85546625
• 摩尔折射率: 95.1044 cm^3
• 极化性: 31.869654 Å^3
• 极化表面积: 54.18 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: 0.32
• LOG S: -0.7
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4