1-({1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazol-5-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 678404
• 分子式: C19H22ClFN4O
• 平均质量: 376.8555832
• 单一同位素质量: 376.14661724
• SMILES: n1c(n(nc1C1CCCC1)Cc1c(Cl)cccc1F)CN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1Cc1nc(nn1Cc1c(F)cccc1Cl)C1CCCC1
• InChI: InChI=1S/C19H22ClFN4O/c20-15-7-3-8-16(21)14(15)11-25-17(12-24-10-4-9-18(24)26)22-19(23-25)13-5-1-2-6-13/h3,7-8,13H,1-2,4-6,9-12H2
• InChIKey: GCIDXFRXHXRKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazol-5-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({2-[(2-chloro-6-fluorophenyl)methyl]-5-cyclopentyl-1,2,4-triazol-3-yl}methyl)pyrrolidin-2-one
• 别名: 1-{[1-(2-chloro-6-fluorobenzyl)-3-cyclopentyl-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7703013
• LogD (pH = 7.4): 3.770325
• Log P: 3.7703254
• 摩尔折射率: 110.0311 cm^3
• 极化性: 37.295673 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: 2.7
• LOG S: -4.25
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5