N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 514614
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c2cc(C(=O)NCC(c3occc3)N(CC)CC)ccn2)cnnc1
• Canonical SMILES: CCN(C(c1ccco1)CNC(=O)c1ccnc(c1)n1cnnc1)CC
• InChI: InChI=1S/C18H22N6O2/c1-3-23(4-2)15(16-6-5-9-26-16)11-20-18(25)14-7-8-19-17(10-14)24-12-21-22-13-24/h5-10,12-13,15H,3-4,11H2,1-2H3,(H,20,25)
• InChIKey: PVCIKWYSYLYHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[2-(diethylamino)-2-(2-furyl)ethyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.527182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6853346
• LogD (pH = 7.4): 0.08148308
• Log P: 0.8038074
• 摩尔折射率: 110.5443 cm^3
• 极化性: 36.857224 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.48
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8