3-{8-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: 448812
• 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]c3c2cc(cc3)Cl)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C19H20ClN5O/c1-24-6-4-17-14(9-24)18(23-22-17)19(26)25-7-5-16-13(10-25)12-8-11(20)2-3-15(12)21-16/h2-3,8,21H,4-7,9-10H2,1H3,(H,22,23)
• InChIKey: FCLQMYVNNIMXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{8-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-{8-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: 8-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: 9.880496
• 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: 39.50993 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: 0.78
• LOG S: -2.56
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 1