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

• ChemBase编号: 693995
• 分子式: C27H26N4O2
• 平均质量: 438.52094
• 单一同位素质量: 438.20557609
• SMILES: c1(C(=O)N2C(c3c(OC)cccc3)CCC2)nnn(c1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H26N4O2/c1-33-25-17-9-8-15-22(25)24-16-10-18-30(24)27(32)23-19-31(29-28-23)26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-15,17,19,24,26H,10,16,18H2,1H3
• InChIKey: OQPXMTZYGLZRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-(diphenylmethyl)-4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• 别名: 1-(diphenylmethyl)-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): 5.2451525
• LogD (pH = 7.4): 5.2451525
• Log P: 5.2451525
• 摩尔折射率: 139.0006 cm^3
• 极化性: 48.792393 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -6.61
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5