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

• ChemBase编号: 454750
• 分子式: C19H19ClFN5
• 平均质量: 371.8390632
• 单一同位素质量: 371.13130153
• SMILES: c1(n(Cc2c(Cl)cccc2F)ncn1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1C(c1cccnc1)N1CCCC1)Cl
• InChI: InChI=1S/C19H19ClFN5/c20-16-6-3-7-17(21)15(16)12-26-19(23-13-24-26)18(25-9-1-2-10-25)14-5-4-8-22-11-14/h3-8,11,13,18H,1-2,9-10,12H2
• InChIKey: RDROMBLHWBBOLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5216284
• LogD (pH = 7.4): 3.296542
• Log P: 3.3249235
• 摩尔折射率: 111.381 cm^3
• 极化性: 37.853325 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -1.83
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5