4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 666556
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C21H21ClN4O/c1-15-6-2-3-7-16(15)13-26-14-20(23-24-26)21(27)25-11-10-17(12-25)18-8-4-5-9-19(18)22/h2-9,14,17H,10-13H2,1H3
• InChIKey: FARPAZALKYLURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1-[(2-methylphenyl)methyl]-1,2,3-triazole
• 别名: 4-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}-1-(2-methylbenzyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4505863
• LogD (pH = 7.4): 4.4505863
• Log P: 4.4505863
• 摩尔折射率: 118.3844 cm^3
• 极化性: 40.320274 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.68
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4