methyl 2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetate

• ChemBase编号: 645372
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)OC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)CN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-27-20(26)15-25-13-12-19-18(14-25)22(24-23-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,21H,12-15H2,1H3,(H,23,24)
• InChIKey: XXEFWRGOWISVOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9439802
• LogD (pH = 7.4): 3.2116475
• Log P: 3.2163923
• 摩尔折射率: 106.4222 cm^3
• 极化性: 40.610962 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.24
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6