N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-4-{[(propan-2-yl)carbamoyl]methyl}piperazine-1-carboxamide

• ChemBase编号: 791412
• 分子式: C18H24FN7O2
• 平均质量: 389.4272632
• 单一同位素质量: 389.19755126
• SMILES: C(=O)(N1CCN(CC(=O)NC(C)C)CC1)Nc1cc(n2cnnc2)ccc1F
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)Nc1cc(ccc1F)n1cnnc1)C
• InChI: InChI=1S/C18H24FN7O2/c1-13(2)22-17(27)10-24-5-7-25(8-6-24)18(28)23-16-9-14(3-4-15(16)19)26-11-20-21-12-26/h3-4,9,11-13H,5-8,10H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: VICZEUUZNUTANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-4-{[(propan-2-yl)carbamoyl]methyl}piperazine-1-carboxamide
• IUPAC传统名: N-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-4-[(isopropylcarbamoyl)methyl]piperazine-1-carboxamide
• 别名: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-4-[2-(isopropylamino)-2-oxoethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.3245735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56524855
• LogD (pH = 7.4): -0.2213911
• Log P: -0.21460313
• 摩尔折射率: 115.7931 cm^3
• 极化性: 39.01356 Å^3
• 极化表面积: 95.39 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: 0.47
• LOG S: -2.44
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 5