2-(2,4-difluorophenoxy)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

• ChemBase编号: 851597
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)C(Oc2c(cc(cc2)F)F)C)CC1
• Canonical SMILES: O=C(C(Oc1ccc(cc1F)F)C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H20F2N4O2/c1-11(25-16-7-2-12(18)8-15(16)19)17(24)22-13-3-5-14(6-4-13)23-9-20-21-10-23/h2,7-11,13-14H,3-6H2,1H3,(H,22,24)/t11?,13-,14-
• InChIKey: YMGBAFIDQIGWOH-RCWADLFESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]propanamide
• 别名: 2-(2,4-difluorophenoxy)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.413545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6133267
• LogD (pH = 7.4): 1.613585
• Log P: 1.6135887
• 摩尔折射率: 88.7995 cm^3
• 极化性: 32.98342 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.24
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5