3-(2,3-dihydro-1H-indol-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide

• ChemBase编号: 518448
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n12c(c(cn1)CNC(=O)CCN1c3c(CC1)cccc3)cccc2
• Canonical SMILES: O=C(NCc1cnn2c1cccc2)CCN1CCc2c1cccc2
• InChI: InChI=1S/C19H20N4O/c24-19(9-12-22-11-8-15-5-1-2-6-17(15)22)20-13-16-14-21-23-10-4-3-7-18(16)23/h1-7,10,14H,8-9,11-13H2,(H,20,24)
• InChIKey: LGYHDKMDQCXBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-indol-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(2,3-dihydroindol-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• 别名: 3-(2,3-dihydro-1H-indol-1-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.465744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.496332
• LogD (pH = 7.4): 2.5071778
• Log P: 2.507318
• 摩尔折射率: 105.8316 cm^3
• 极化性: 36.135735 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.37
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5