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

• ChemBase编号: 512939
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: c1(C(=O)N2C(c3c(OC)cccc3)CCC2)nnn(c1)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1nnn(c1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN4O2/c1-28-20-10-3-2-8-17(20)19-9-5-11-26(19)21(27)18-14-25(24-23-18)13-15-6-4-7-16(22)12-15/h2-4,6-8,10,12,14,19H,5,9,11,13H2,1H3
• InChIKey: PBDNUHCMJRSJPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0649567
• LogD (pH = 7.4): 4.064957
• Log P: 4.064957
• 摩尔折射率: 119.5226 cm^3
• 极化性: 41.08384 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.52
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4