(1R,2S)-2-[1-(2,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-N-propylcyclohexane-1-carboxamide

• ChemBase编号: 420940
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: n1(c(nc(n1)C)[C@@H]1[C@H](C(=O)NCCC)CCCC1)c1c(cc(cc1)F)F
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc(nn1c1ccc(cc1F)F)C
• InChI: InChI=1S/C19H24F2N4O/c1-3-10-22-19(26)15-7-5-4-6-14(15)18-23-12(2)24-25(18)17-9-8-13(20)11-16(17)21/h8-9,11,14-15H,3-7,10H2,1-2H3,(H,22,26)/t14-,15+/m0/s1
• InChIKey: RDZRVSZWMNZBGU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-[1-(2,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-N-propylcyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-propylcyclohexane-1-carboxamide
• 别名: (1R*,2S*)-2-[1-(2,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-N-propylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.332627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.86392
• LogD (pH = 7.4): 3.863947
• Log P: 3.8639472
• 摩尔折射率: 96.5253 cm^3
• 极化性: 36.546124 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.57
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5