3-[2-(2-phenylpyrrolidine-1-carbonyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 672659
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCCC1c1ccccc1
• InChI: InChI=1S/C19H18N4O/c24-19(16-10-5-4-9-15(16)18-20-13-21-22-18)23-12-6-11-17(23)14-7-2-1-3-8-14/h1-5,7-10,13,17H,6,11-12H2,(H,20,21,22)
• InChIKey: PMROAAHLEHQLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-phenylpyrrolidine-1-carbonyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-[2-(2-phenylpyrrolidine-1-carbonyl)phenyl]-1H-1,2,4-triazole
• 别名: 3-{2-[(2-phenylpyrrolidin-1-yl)carbonyl]phenyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.822288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.373275
• LogD (pH = 7.4): 3.3576987
• Log P: 3.373517
• 摩尔折射率: 105.0262 cm^3
• 极化性: 35.59766 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3