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

• ChemBase编号: 733600
• 分子式: C18H16FN5O2
• 平均质量: 353.3503432
• 单一同位素质量: 353.128803
• SMILES: n1c(n[nH]c1NC(=O)N1CC=C(c2ccc(cc2)F)CC1)c1occc1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C18H16FN5O2/c19-14-5-3-12(4-6-14)13-7-9-24(10-8-13)18(25)21-17-20-16(22-23-17)15-2-1-11-26-15/h1-7,11H,8-10H2,(H2,20,21,22,23,25)
• InChIKey: RRHXUBKTERWBJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8497643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.707761
• LogD (pH = 7.4): 3.1095476
• Log P: 3.7262037
• 摩尔折射率: 107.2259 cm^3
• 极化性: 35.198017 Å^3
• 极化表面积: 87.05 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: 4
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.74
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3