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

• ChemBase编号: 648588
• 分子式: C18H15ClN6O
• 平均质量: 366.8043
• 单一同位素质量: 366.09958681
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1cc3c(n(nn3)C)nc1)C2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H15ClN6O/c1-24-17-15(22-23-24)7-10(8-20-17)18(26)25-6-5-14-12(9-25)11-3-2-4-13(19)16(11)21-14/h2-4,7-8,21H,5-6,9H2,1H3
• InChIKey: CNNBURYUNWYCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine
• IUPAC传统名: 6-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-methyl-[1,2,3]triazolo[4,5-b]pyridine
• 别名: 6-chloro-2-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0312076
• LogD (pH = 7.4): 2.0312083
• Log P: 2.0312083
• 摩尔折射率: 109.743 cm^3
• 极化性: 38.28641 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.66
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 1