1-{2-[1-(2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 652177
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(n(nc(n1)CC(C)C)c1c(F)cccc1)C1N(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC1c1nc(nn1c1ccccc1F)CC(C)C
• InChI: InChI=1S/C19H25FN4O/c1-4-18(25)23-11-7-10-16(23)19-21-17(12-13(2)3)22-24(19)15-9-6-5-8-14(15)20/h5-6,8-9,13,16H,4,7,10-12H2,1-3H3
• InChIKey: BTKKERMOLAKKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 1-{2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 1-(2-fluorophenyl)-3-isobutyl-5-(1-propionylpyrrolidin-2-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9710312
• LogD (pH = 7.4): 3.9710412
• Log P: 3.9710414
• 摩尔折射率: 96.2652 cm^3
• 极化性: 36.841053 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5