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

• ChemBase编号: 786786
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1oc(cc1)c1cc(Cl)ccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccc(o1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H20ClN3O2/c1-22-18-7-8-23(11-16(18)17(12-24)21-22)10-15-5-6-19(25-15)13-3-2-4-14(20)9-13/h2-6,9,24H,7-8,10-12H2,1H3
• InChIKey: SBUREKVHESBURB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6768134
• LogD (pH = 7.4): 2.1450386
• Log P: 2.343804
• 摩尔折射率: 109.9173 cm^3
• 极化性: 38.702866 Å^3
• 极化表面积: 54.43 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: 2.07
• LOG S: -2.57
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 4