2-(3-methyl-1H-pyrazol-1-yl)-1-(4-{4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 433055
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1n(cc(n1)CNC)C1CCN(C(=O)Cn2nc(cc2)C)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C15H23N7O/c1-12-3-8-21(18-12)11-15(23)20-6-4-14(5-7-20)22-10-13(9-16-2)17-19-22/h3,8,10,14,16H,4-7,9,11H2,1-2H3
• InChIKey: OJWYMQCRUBNUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-1-(4-{4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(methylamino)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)-2-(3-methylpyrazol-1-yl)ethanone
• 别名: N-methyl-1-(1-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3218474
• LogD (pH = 7.4): -1.5867658
• Log P: -0.8524437
• 摩尔折射率: 108.7603 cm^3
• 极化性: 33.03055 Å^3
• 极化表面积: 80.87 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: -1.51
• LOG S: -1.54
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5