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

• ChemBase编号: 405516
• 分子式: C19H15ClN4O
• 平均质量: 350.8016
• 单一同位素质量: 350.0934388
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4Cl)CC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H15ClN4O/c20-15-5-3-4-12-14-11-23(9-7-16(14)22-18(12)15)19(25)13-10-21-24-8-2-1-6-17(13)24/h1-6,8,10,22H,7,9,11H2
• InChIKey: MYOZOMKLGKXCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 6-chloro-2-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 6-chloro-2-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9596329
• LogD (pH = 7.4): 2.9596431
• Log P: 2.9596434
• 摩尔折射率: 108.6511 cm^3
• 极化性: 38.2592 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: 2.81
• LOG S: -5.27
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 1