5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 612021
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C15H17N3OS/c19-15(14-12-4-2-1-3-10(12)9-20-14)18-6-5-13-11(8-18)7-16-17-13/h7,9H,1-6,8H2,(H,16,17)
• InChIKey: VKXKZYXRUHQPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.64355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7346885
• LogD (pH = 7.4): 2.734742
• Log P: 2.7347429
• 摩尔折射率: 80.3337 cm^3
• 极化性: 29.517136 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.37
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1