2-(1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 430882
• 分子式: C19H17ClFN5O
• 平均质量: 385.8225832
• 单一同位素质量: 385.11056609
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H17ClFN5O/c20-15-10-14(21)7-6-13(15)11-25-12-17(23-24-25)19(27)26-9-3-5-18(26)16-4-1-2-8-22-16/h1-2,4,6-8,10,12,18H,3,5,9,11H2
• InChIKey: YWFVNNZYQRLXDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.367057
• LogD (pH = 7.4): 3.3811362
• Log P: 3.3813188
• 摩尔折射率: 110.6718 cm^3
• 极化性: 37.403152 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.82
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4