4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 688653
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H23ClN4O/c1-3-10-20(11-4-2)12-7-13-25(20)19(26)18-15-24(23-22-18)14-16-8-5-6-9-17(16)21/h3-6,8-9,15H,1-2,7,10-14H2
• InChIKey: CWYNGNBCTYQRCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[(2-chlorophenyl)methyl]-1,2,3-triazole
• 别名: 1-(2-chlorobenzyl)-4-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-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): 4.4617457
• LogD (pH = 7.4): 4.4617457
• Log P: 4.4617457
• 摩尔折射率: 116.1718 cm^3
• 极化性: 39.530533 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.14
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7