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

• ChemBase编号: 784840
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C20H21ClN4O/c1-24-17-8-3-2-5-13(17)19(23-24)20(26)25-10-9-16-14(11-25)12-6-4-7-15(21)18(12)22-16/h4,6-7,22H,2-3,5,8-11H2,1H3
• InChIKey: POQGVIYSJIRRTR-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}-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 6-chloro-2-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-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: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4597616
• LogD (pH = 7.4): 3.4597645
• Log P: 3.4597645
• 摩尔折射率: 114.7763 cm^3
• 极化性: 39.688084 Å^3
• 极化表面积: 53.92 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: 2.79
• LOG S: -4.27
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 1