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

• ChemBase编号: 402460
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1Cc2c(n[nH]c2CC1)C1CCC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C21H24N4O2/c1-24-18-11-15(27-2)7-6-14(18)10-19(24)21(26)25-9-8-17-16(12-25)20(23-22-17)13-4-3-5-13/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,22,23)
• InChIKey: RFMPFZDOOXONLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-methoxy-1-methyl-1H-indole
• IUPAC传统名: 2-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-methoxy-1-methylindole
• 别名: 3-cyclobutyl-5-[(6-methoxy-1-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: 14.372424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.471155
• LogD (pH = 7.4): 2.471581
• Log P: 2.4715865
• 摩尔折射率: 105.4429 cm^3
• 极化性: 40.394978 Å^3
• 极化表面积: 63.15 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: 2.9
• LOG S: -4.33
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3