3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 760203
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H20ClN5O/c1-24-7-5-16-13(9-24)18(23-22-16)19(26)25-8-6-15-12(10-25)11-3-2-4-14(20)17(11)21-15/h2-4,21H,5-10H2,1H3,(H,22,23)
• InChIKey: BCGNAJJBDLMXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 6-chloro-2-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 9.880486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21715994
• LogD (pH = 7.4): 1.6247851
• Log P: 1.7923255
• 摩尔折射率: 103.8868 cm^3
• 极化性: 39.528923 Å^3
• 极化表面积: 68.02 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: 2
• Log P: 1.1
• LOG S: -2.84
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 1