2-(4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase编号: 722861
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C15H22N6O2/c1-10(2)14-8-11(18-23-14)13-4-3-6-21(13)15(22)12-9-20(7-5-16)19-17-12/h8-10,13H,3-7,16H2,1-2H3
• InChIKey: MUVCKQWUOCGOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-{4-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: 2-(4-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.217607
• LogD (pH = 7.4): -1.3898616
• Log P: 0.7823897
• 摩尔折射率: 96.732 cm^3
• 极化性: 31.962353 Å^3
• 极化表面积: 103.07 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: 6
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.52
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5