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

• ChemBase编号: 848498
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(C(=O)OC)ccc1)C1CCCCC1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCc2c(C1)c(n[nH]2)C1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-26-21(25)17-9-5-6-15(12-17)13-24-11-10-19-18(14-24)20(23-22-19)16-7-3-2-4-8-16/h5-6,9,12,16H,2-4,7-8,10-11,13-14H2,1H3,(H,22,23)
• InChIKey: HZIVXVPPBXCWQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9441463
• LogD (pH = 7.4): 3.57655
• Log P: 3.9228373
• 摩尔折射率: 104.0172 cm^3
• 极化性: 39.465176 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5