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

• ChemBase编号: 736543
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1nnc(c1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H18FN5O/c20-15-7-2-1-6-14(15)12-24-13-17(22-23-24)19(26)25-11-5-9-18(25)16-8-3-4-10-21-16/h1-4,6-8,10,13,18H,5,9,11-12H2
• InChIKey: HSPZQALWIAENIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)pyridine
• 别名: 2-(1-{[1-(2-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): 2.7630124
• LogD (pH = 7.4): 2.7770915
• Log P: 2.7772741
• 摩尔折射率: 105.867 cm^3
• 极化性: 35.47991 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: 1.62
• LOG S: -4.29
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4