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

• ChemBase编号: 776549
• 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(Cn2ncc(c2)C)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C15H23N7O/c1-12-8-17-22(9-12)10-13-2-5-20(6-3-13)15(23)14-11-21(7-4-16)19-18-14/h8-9,11,13H,2-7,10,16H2,1H3
• InChIKey: QYOXUXHVHYAEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-[4-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-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): -2.8812659
• LogD (pH = 7.4): -2.053399
• Log P: 0.11885365
• 摩尔折射率: 110.0516 cm^3
• 极化性: 32.681866 Å^3
• 极化表面积: 94.86 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: 1
• Log P: -1.57
• LOG S: -1.48
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5