2-{[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 438497
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: n1(c(nnc1)C(NCC(=O)Nc1c(c(F)ccc1)C)C)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)F)CNC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C18H24FN5O/c1-12-15(19)8-5-9-16(12)22-17(25)10-20-13(2)18-23-21-11-24(18)14-6-3-4-7-14/h5,8-9,11,13-14,20H,3-4,6-7,10H2,1-2H3,(H,22,25)
• InChIKey: GIFZQQVUKUTTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-{[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide
• 别名: 2-{[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.1859455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3603196
• LogD (pH = 7.4): 2.206578
• Log P: 2.2413902
• 摩尔折射率: 97.2273 cm^3
• 极化性: 35.791916 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.68
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6