1-[1-(2-methylpropyl)-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: 525534
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)C(=O)Cn1ncnc1
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1cncn1)C
• InChI: InChI=1S/C19H23N5O/c1-13(2)9-17-19-15(14-5-3-4-6-16(14)22-19)7-8-24(17)18(25)10-23-12-20-11-21-23/h3-6,11-13,17,22H,7-10H2,1-2H3
• InChIKey: DDYHBKFJSCLUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylpropyl)-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-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 1-isobutyl-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: 15.290743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2865844
• LogD (pH = 7.4): 2.2867863
• Log P: 2.286789
• 摩尔折射率: 108.8143 cm^3
• 极化性: 38.10056 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: 2.82
• LOG S: -4.18
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3