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

• ChemBase编号: 786959
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(n[nH]c1NC(=O)N1CC=C(CC1)c1ccccc1)c1occc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C18H17N5O2/c24-18(20-17-19-16(21-22-17)15-7-4-12-25-15)23-10-8-14(9-11-23)13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H2,19,20,21,22,24)
• InChIKey: XNPMPUHRLGOCBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-4-phenyl-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): 3.5607903
• LogD (pH = 7.4): 2.9625769
• Log P: 3.579233
• 摩尔折射率: 107.0095 cm^3
• 极化性: 35.499855 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: 3.33
• LOG S: -4.49
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3