7-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazolo[1,5-a]pyridine

• ChemBase编号: 516877
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1cccc2n1ncc2)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C19H16N4O/c24-19(18-7-3-4-13-8-10-20-23(13)18)22-11-9-15-14-5-1-2-6-16(14)21-17(15)12-22/h1-8,10,21H,9,11-12H2
• InChIKey: DKWNMVJEASQVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazolo[1,5-a]pyridine
• IUPAC传统名: 7-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazolo[1,5-a]pyridine
• 别名: 2-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.3685055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5042467
• LogD (pH = 7.4): 2.5043006
• Log P: 2.5043013
• 摩尔折射率: 103.6134 cm^3
• 极化性: 36.40298 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.08
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 1