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

• ChemBase编号: 771299
• 分子式: C19H18ClN5O
• 平均质量: 367.83212
• 单一同位素质量: 367.1199879
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)nnn(c1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H18ClN5O/c20-15-6-3-5-14(11-15)12-24-13-17(22-23-24)19(26)25-10-4-8-18(25)16-7-1-2-9-21-16/h1-3,5-7,9,11,13,18H,4,8,10,12H2
• InChIKey: ZUARQBDBAUEFTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{1-[(3-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)pyridine
• 别名: 2-(1-{[1-(3-chlorobenzyl)-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): 3.224355
• LogD (pH = 7.4): 3.2384343
• Log P: 3.238617
• 摩尔折射率: 110.4554 cm^3
• 极化性: 37.672493 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: 2.19
• LOG S: -4.94
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4