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

• ChemBase编号: 833142
• 分子式: C16H17F2N5O
• 平均质量: 333.3358864
• 单一同位素质量: 333.14011663
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)CCn1ncnc1)cc(cc2F)F
• Canonical SMILES: O=C(CCn1ncnc1)NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C16H17F2N5O/c1-10-12(13-6-11(17)7-14(18)16(13)22-10)2-4-20-15(24)3-5-23-9-19-8-21-23/h6-9,22H,2-5H2,1H3,(H,20,24)
• InChIKey: PNUVKXMWMZNVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.088132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4429343
• LogD (pH = 7.4): 1.4431741
• Log P: 1.4431772
• 摩尔折射率: 97.675 cm^3
• 极化性: 32.61219 Å^3
• 极化表面积: 75.6 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: 0.96
• LOG S: -2.45
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6