1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 481374
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H25N5O/c1-25(2)19-13-14-26(15-19)22(28)20-16-27(24-23-20)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19,21H,13-15H2,1-2H3
• InChIKey: QELJKFHMRYFTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0834535
• LogD (pH = 7.4): 1.7537963
• Log P: 3.1796324
• 摩尔折射率: 121.2993 cm^3
• 极化性: 41.89165 Å^3
• 极化表面积: 54.26 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: 2.03
• LOG S: -3.54
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4