(1R)-2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenylethan-1-ol

• ChemBase编号: 744098
• 分子式: C20H20ClN3O
• 平均质量: 353.8453
• 单一同位素质量: 353.12948996
• SMILES: c12c(n[nH]c1CCN(C2)C[C@@H](c1ccccc1)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C[C@@H](c1ccccc1)O
• InChI: InChI=1S/C20H20ClN3O/c21-16-8-6-15(7-9-16)20-17-12-24(11-10-18(17)22-23-20)13-19(25)14-4-2-1-3-5-14/h1-9,19,25H,10-13H2,(H,22,23)/t19-/m0/s1
• InChIKey: LHXQJJQLBQRKRS-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenylethan-1-ol
• IUPAC传统名: (1R)-2-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenylethanol
• 别名: (1R)-2-[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 13.927769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7897908
• LogD (pH = 7.4): 2.5376298
• Log P: 3.6812732
• 摩尔折射率: 101.7297 cm^3
• 极化性: 40.093445 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 4.05
• LOG S: -4.23
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4