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

• ChemBase编号: 330109
• 分子式: C26H23FN4O
• 平均质量: 426.4854232
• 单一同位素质量: 426.1855896
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)nnn(c1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H23FN4O/c27-22-15-13-19(14-16-22)24-12-7-17-30(24)26(32)23-18-31(29-28-23)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,18,24-25H,7,12,17H2
• InChIKey: XKFQMNVSRSDITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-(diphenylmethyl)-4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• 别名: 1-(diphenylmethyl)-4-{[2-(4-fluorophenyl)-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): 5.5455256
• LogD (pH = 7.4): 5.5455256
• Log P: 5.5455256
• 摩尔折射率: 132.7538 cm^3
• 极化性: 45.9211 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -7.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5