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

• ChemBase编号: 328518
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-28-16-17-12-13-25(14-17)22(27)20-15-26(24-23-20)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,15,17,21H,12-14,16H2,1H3
• InChIKey: BUPHGRDGDVFENI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-(diphenylmethyl)-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• 别名: 1-(diphenylmethyl)-4-{[3-(methoxymethyl)-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): 3.231561
• LogD (pH = 7.4): 3.231561
• Log P: 3.231561
• 摩尔折射率: 119.3073 cm^3
• 极化性: 41.055595 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -4.75
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5