[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl][1-(1H-imidazol-1-yl)propan-2-yl]amine

• ChemBase编号: 723229
• 分子式: C17H20F2N4
• 平均质量: 318.3643064
• 单一同位素质量: 318.1656031
• SMILES: [nH]1c2c(c(c1C)CCNC(Cn1cncc1)C)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(CCNC(Cn1ccnc1)C)c([nH]2)C
• InChI: InChI=1S/C17H20F2N4/c1-11(9-23-6-5-20-10-23)21-4-3-14-12(2)22-17-15(14)7-13(18)8-16(17)19/h5-8,10-11,21-22H,3-4,9H2,1-2H3
• InChIKey: BOMKUTCPDBXHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl][1-(1H-imidazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl][1-(imidazol-1-yl)propan-2-yl]amine
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(1H-imidazol-1-yl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 15.63906
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.98210937
• LogD (pH = 7.4): -0.097349815
• Log P: 2.727485
• 摩尔折射率: 87.0893 cm^3
• 极化性: 33.58863 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.88
• LOG S: -2.97
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 6