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

• ChemBase编号: 707691
• 分子式: C19H20FN7O
• 平均质量: 381.4068032
• 单一同位素质量: 381.17133652
• SMILES: c1([nH]c(NC(=O)N2CCN(c3nc(ccc3)C)CC2)nn1)c1c(F)cccc1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)Nc1nnc([nH]1)c1ccccc1F
• InChI: InChI=1S/C19H20FN7O/c1-13-5-4-8-16(21-13)26-9-11-27(12-10-26)19(28)23-18-22-17(24-25-18)14-6-2-3-7-15(14)20/h2-8H,9-12H2,1H3,(H2,22,23,24,25,28)
• InChIKey: LWBCKCWDARGKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• 别名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5772505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8280645
• LogD (pH = 7.4): 1.866658
• Log P: 1.807481
• 摩尔折射率: 116.6501 cm^3
• 极化性: 38.651268 Å^3
• 极化表面积: 90.04 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: 2.07
• LOG S: -3.75
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3