N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 677478
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H22N4O/c1-12-13(2)22-17-7-6-14(9-15(12)17)10-20-19(24)16-11-21-23-8-4-3-5-18(16)23/h6-7,9,11,22H,3-5,8,10H2,1-2H3,(H,20,24)
• InChIKey: QHBKIKAZJYWCRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.675687
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7047212
• LogD (pH = 7.4): 2.704759
• Log P: 2.7047596
• 摩尔折射率: 107.3696 cm^3
• 极化性: 36.616554 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3