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

• ChemBase编号: 530816
• 分子式: C20H18ClN5O
• 平均质量: 379.84282
• 单一同位素质量: 379.1199879
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C20H18ClN5O/c1-11-8-18-22-17(9-12(2)26(18)24-11)20(27)25-7-6-16-14(10-25)13-4-3-5-15(21)19(13)23-16/h3-5,8-9,23H,6-7,10H2,1-2H3
• InChIKey: DLMYHXSYWKMDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine
• 别名: 6-chloro-2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8260262
• LogD (pH = 7.4): 2.8262124
• Log P: 2.8262148
• 摩尔折射率: 115.816 cm^3
• 极化性: 40.22246 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: 2.78
• LOG S: -5.45
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1