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

• ChemBase编号: 467046
• 分子式: C19H15ClN4O
• 平均质量: 350.8016
• 单一同位素质量: 350.0934388
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1Cc2c([nH]c3c2cc(cc3)Cl)CC1
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C19H15ClN4O/c20-12-4-5-16-14(10-12)15-11-23(9-7-17(15)22-16)19(25)18-3-1-2-13-6-8-21-24(13)18/h1-6,8,10,22H,7,9,11H2
• InChIKey: AHBFHHQNRQUMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{pyrazolo[1,5-a]pyridine-7-carbonyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 8-chloro-2-{pyrazolo[1,5-a]pyridine-7-carbonyl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 8-chloro-2-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.399239
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.87959
• LogD (pH = 7.4): 2.879644
• Log P: 2.8796444
• 摩尔折射率: 108.5286 cm^3
• 极化性: 38.238457 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: 2.49
• LOG S: -4.99
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 1