N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide

• ChemBase编号: 683844
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N2CCN(Cc3occc3)CC2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H24N6O2/c1-2-18-22-19(24-23-18)15-5-3-6-16(13-15)21-20(27)26-10-8-25(9-11-26)14-17-7-4-12-28-17/h3-7,12-13H,2,8-11,14H2,1H3,(H,21,27)(H,22,23,24)
• InChIKey: FPRSPQFXQDPQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
• 别名: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(2-furylmethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.402126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77120876
• LogD (pH = 7.4): 1.6800555
• Log P: 1.7260512
• 摩尔折射率: 119.7849 cm^3
• 极化性: 40.774258 Å^3
• 极化表面积: 90.29 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: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.64
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 5