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

• ChemBase编号: 669094
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Cn1nnnc1)C2C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)Cn1cnnn1
• InChI: InChI=1S/C17H20N6O/c1-11(2)17-16-13(12-5-3-4-6-14(12)19-16)7-8-23(17)15(24)9-22-10-18-20-21-22/h3-6,10-11,17,19H,7-9H2,1-2H3
• InChIKey: PTMYDDYYEIOQMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.285005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5582994
• LogD (pH = 7.4): 1.5582995
• Log P: 1.5582995
• 摩尔折射率: 103.5354 cm^3
• 极化性: 35.392014 Å^3
• 极化表面积: 79.7 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: 2.26
• LOG S: -3.21
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2