2-{4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 463110
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C15H23N7O/c1-2-11-9-17-19-14(11)12-3-6-21(7-4-12)15(23)13-10-22(8-5-16)20-18-13/h9-10,12H,2-8,16H2,1H3,(H,17,19)
• InChIKey: JDUVTBGEMHNWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: 2-(4-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.280216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.717634
• LogD (pH = 7.4): -1.8897533
• Log P: 0.2824996
• 摩尔折射率: 99.8377 cm^3
• 极化性: 32.75742 Å^3
• 极化表面积: 105.72 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: 2
• Log P: -1.11
• LOG S: -1.88
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 5