5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 743138
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(OCC2)cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H21N3O/c1-2-4-16(5-3-1)21-18-14-24(10-8-19(18)22-23-21)13-15-6-7-20-17(12-15)9-11-25-20/h1-7,12H,8-11,13-14H2,(H,22,23)
• InChIKey: ZBZLSGYJBONCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.392959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5347954
• LogD (pH = 7.4): 3.1976035
• Log P: 3.5897808
• 摩尔折射率: 100.7352 cm^3
• 极化性: 39.362934 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.29
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3