3-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 776869
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C22H21N5O3/c1-12-11-13(7-8-17(12)30-2)19-18-15(14-5-3-4-6-16(14)23-18)9-10-27(19)21(28)20-24-22(29)26-25-20/h3-8,11,19,23H,9-10H2,1-2H3,(H2,24,25,26,29)
• InChIKey: YUZQRKOXNSQIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 7.5440097
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9596484
• LogD (pH = 7.4): 2.7511191
• Log P: 2.9632604
• 摩尔折射率: 111.2495 cm^3
• 极化性: 43.26844 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -3.21
• 极化表面积: 106.87 Å^2
• 可自由旋转的化学键: 3