1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 748148
• 分子式: C16H24ClN7O
• 平均质量: 365.86106
• 单一同位素质量: 365.1730861
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)N1CCC(Cn2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H24ClN7O/c1-11-16(17)12(2)24(20-11)10-15(25)22-5-3-13(4-6-22)8-23-9-14(7-18)19-21-23/h9,13H,3-8,10,18H2,1-2H3
• InChIKey: GQQUUZGAUOIBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 1-[1-({1-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.5868053
• LogD (pH = 7.4): -0.92127824
• Log P: -0.020817364
• 摩尔折射率: 118.7582 cm^3
• 极化性: 36.653687 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
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: -0.11
• LOG S: -3.09
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5