6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 606433
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H20N4O/c24-19(23-8-7-16-13(11-23)10-20-22-16)12-5-6-18-15(9-12)14-3-1-2-4-17(14)21-18/h5-6,9-10,21H,1-4,7-8,11H2,(H,20,22)
• InChIKey: QXTVCKCZFVMOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 6-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 13.643271
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6846628
• LogD (pH = 7.4): 2.6847162
• Log P: 2.6847172
• 摩尔折射率: 94.5618 cm^3
• 极化性: 36.038307 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 2.03
• LOG S: -3.27
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 1