[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 400414
• 分子式: C16H19F2N5
• 平均质量: 319.3523664
• 单一同位素质量: 319.16085207
• SMILES: [nH]1c2c(c(c1C)CCNC(Cn1ncnc1)C)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(CCNC(Cn1ncnc1)C)c([nH]2)C
• InChI: InChI=1S/C16H19F2N5/c1-10(7-23-9-19-8-21-23)20-4-3-13-11(2)22-16-14(13)5-12(17)6-15(16)18/h5-6,8-10,20,22H,3-4,7H2,1-2H3
• InChIKey: JZBFJDZQZHZMSY-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-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl][1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 15.639059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8614931
• LogD (pH = 7.4): -0.2576947
• Log P: 2.3636193
• 摩尔折射率: 97.3153 cm^3
• 极化性: 32.7208 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -2.89
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6