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

• ChemBase编号: 677797
• 分子式: C15H23ClN6O
• 平均质量: 338.83572
• 单一同位素质量: 338.16218707
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(Cn2nnc(c2)CO)CCC1
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C15H23ClN6O/c1-11-14(15(16)20(2)18-11)9-21-5-3-4-12(6-21)7-22-8-13(10-23)17-19-22/h8,12,23H,3-7,9-10H2,1-2H3
• InChIKey: KIXAJHMCQLYHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-({1-[(5-chloro-1,3-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: 13.904861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7883501
• LogD (pH = 7.4): -0.06300099
• Log P: 0.46607444
• 摩尔折射率: 112.6958 cm^3
• 极化性: 34.21015 Å^3
• 极化表面积: 72.0 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: 0.57
• LOG S: -1.15
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5