4-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole

• ChemBase编号: 856774
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1Cc2c([nH]c3c2cccc3C)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCc2c(C1)c1cccc(c1[nH]2)C
• InChI: InChI=1S/C20H23N5O2/c1-13-4-2-6-15-16-11-24(8-7-17(16)21-19(13)15)20(26)18-12-25(23-22-18)10-14-5-3-9-27-14/h2,4,6,12,14,21H,3,5,7-11H2,1H3
• InChIKey: ZFGANMZEACMNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-{6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(oxolan-2-ylmethyl)-1,2,3-triazole
• 别名: 6-methyl-2-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.869964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1905065
• LogD (pH = 7.4): 2.1905065
• Log P: 2.1905065
• 摩尔折射率: 114.1107 cm^3
• 极化性: 39.54394 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -5.82
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3