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

• ChemBase编号: 671383
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(OCC2)cc1)c1sccc1
• Canonical SMILES: c1csc(c1)c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H19N3OS/c1-2-18(24-9-1)19-15-12-22(7-5-16(15)20-21-19)11-13-3-4-17-14(10-13)6-8-23-17/h1-4,9-10H,5-8,11-12H2,(H,20,21)
• InChIKey: NSYJYRSJHZMYBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.939433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3432152
• LogD (pH = 7.4): 2.9937947
• Log P: 3.3669288
• 摩尔折射率: 97.6251 cm^3
• 极化性: 37.98305 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: 4.19
• LOG S: -4.23
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3