1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 359529
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)C(=O)Cn1ncnc1
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1cncn1
• InChI: InChI=1S/C23H23N5O/c1-2-16-7-9-17(10-8-16)23-22-19(18-5-3-4-6-20(18)26-22)11-12-28(23)21(29)13-27-15-24-14-25-27/h3-10,14-15,23,26H,2,11-13H2,1H3
• InChIKey: RENSVNJGADGHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-1-ylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3581295
• LogD (pH = 7.4): 3.3583314
• Log P: 3.358334
• 摩尔折射率: 124.6469 cm^3
• 极化性: 43.942753 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.38
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3