1-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 447541
• 分子式: C21H18F2N6O
• 平均质量: 408.4040264
• 单一同位素质量: 408.15101567
• SMILES: c12C(N(C(=O)CCn3nnnc3)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCn1cnnn1)F
• InChI: InChI=1S/C21H18F2N6O/c22-13-5-6-17(23)16(11-13)21-20-15(14-3-1-2-4-18(14)25-20)7-10-29(21)19(30)8-9-28-12-24-26-27-28/h1-6,11-12,21,25H,7-10H2
• InChIKey: NAQLJJFWIZMXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(2,5-difluorophenyl)-2-[3-(1H-tetrazol-1-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.560886
• LogD (pH = 7.4): 2.5608861
• Log P: 2.5608861
• 摩尔折射率: 119.536 cm^3
• 极化性: 40.656456 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.28
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4