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

• ChemBase编号: 610205
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1Cc2c([nH]nc2CC)CC1)cccc3
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C21H24N4O/c1-2-17-16-12-25(11-10-19(16)24-23-17)21(26)15-8-5-7-14-13-6-3-4-9-18(13)22-20(14)15/h3-4,6,9,15,22H,2,5,7-8,10-12H2,1H3,(H,23,24)
• InChIKey: AOUWRLGCTHLIPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.466183
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8985455
• LogD (pH = 7.4): 2.8991606
• Log P: 2.8991685
• 摩尔折射率: 103.1756 cm^3
• 极化性: 39.943775 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.01
• LOG S: -5.16
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2