4-(4-fluorophenyl)-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 821584
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: [nH]1c(NC(=O)N2CC=C(c3ccc(cc3)F)CC2)nnc1c1cc(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)Nc1nnc([nH]1)c1cccc(c1)C
• InChI: InChI=1S/C21H20FN5O/c1-14-3-2-4-17(13-14)19-23-20(26-25-19)24-21(28)27-11-9-16(10-12-27)15-5-7-18(22)8-6-15/h2-9,13H,10-12H2,1H3,(H2,23,24,25,26,28)
• InChIKey: KNKOGAATQPMZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-(4-fluorophenyl)-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 7.795402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7692416
• LogD (pH = 7.4): 3.644882
• Log P: 3.7712352
• 摩尔折射率: 119.8762 cm^3
• 极化性: 40.03326 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.16
• LOG S: -5.51
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3