2-(4-fluorophenyl)-N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 619527
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C17H22FN5O/c1-11(2)23-12(3)19-16(21-23)20-17(24)22-10-4-5-15(22)13-6-8-14(18)9-7-13/h6-9,11,15H,4-5,10H2,1-3H3,(H,20,21,24)
• InChIKey: UIEMPPYZWTUFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.635892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9740758
• LogD (pH = 7.4): 2.9740524
• Log P: 2.9740765
• 摩尔折射率: 103.0629 cm^3
• 极化性: 33.57262 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3