1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 393337
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1nnn(c1)CCC1CCCCC1)CC
• InChI: InChI=1S/C19H33N5O/c1-3-22(4-2)17-11-12-23(14-17)19(25)18-15-24(21-20-18)13-10-16-8-6-5-7-9-16/h15-17H,3-14H2,1-2H3
• InChIKey: YVBQCCIIESICAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47920936
• LogD (pH = 7.4): 0.91008323
• Log P: 2.8654332
• 摩尔折射率: 112.3241 cm^3
• 极化性: 38.558376 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.13
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4