6-chloro-2-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 766707
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H16ClN5O/c1-11-13(9-21-17-5-7-22-25(11)17)19(26)24-8-6-16-14(10-24)12-3-2-4-15(20)18(12)23-16/h2-5,7,9,23H,6,8,10H2,1H3
• InChIKey: BNDLKVSCXFBKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 6-chloro-2-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 6-chloro-2-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.308956
• LogD (pH = 7.4): 2.3089938
• Log P: 2.3089943
• 摩尔折射率: 111.5965 cm^3
• 极化性: 38.457848 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.2
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1