2-{pyrazolo[1,5-a]pyridine-7-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 664830
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: N1(C(=O)c2n3c(ccn3)ccc2)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C18H16N4O2/c19-17(23)16-10-12-4-1-2-5-13(12)11-21(16)18(24)15-7-3-6-14-8-9-20-22(14)15/h1-9,16H,10-11H2,(H2,19,23)
• InChIKey: FMGYFFCAZUDCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{pyrazolo[1,5-a]pyridine-7-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-{pyrazolo[1,5-a]pyridine-7-carbonyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.502145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3684808
• LogD (pH = 7.4): 1.3685344
• Log P: 1.3685352
• 摩尔折射率: 100.3015 cm^3
• 极化性: 34.22311 Å^3
• 极化表面积: 80.7 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: 3
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.97
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 2