[1-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 646875
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(Cn2nnc(c2)CO)CCC1
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H28N6O/c1-4-23-14(3)17(13(2)19-23)11-21-7-5-6-15(8-21)9-22-10-16(12-24)18-20-22/h10,15,24H,4-9,11-12H2,1-3H3
• InChIKey: ZUTCKAKGOFHSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.336897
• LogD (pH = 7.4): -0.6375322
• Log P: 0.7033884
• 摩尔折射率: 117.7882 cm^3
• 极化性: 35.860867 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -0.95
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6