2-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-5-methoxy-3-methyl-1H-indole

• ChemBase编号: 685355
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C19H22N4O2/c1-4-15-14-10-23(8-7-17(14)22-21-15)19(24)18-11(2)13-9-12(25-3)5-6-16(13)20-18/h5-6,9,20H,4,7-8,10H2,1-3H3,(H,21,22)
• InChIKey: HRKKELUDCKUODJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.703684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2368798
• LogD (pH = 7.4): 2.2374947
• Log P: 2.2375028
• 摩尔折射率: 98.2141 cm^3
• 极化性: 37.44448 Å^3
• 极化表面积: 74.01 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: 2
• Log P: 2.67
• LOG S: -3.94
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 3