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

• ChemBase编号: 818368
• 分子式: C15H23ClN6O
• 平均质量: 338.83572
• 单一同位素质量: 338.16218707
• SMILES: c1(nn(cc1Cl)C)CN1CC(Cn2nnc(c2)CCO)CCC1
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)Cc1nn(cc1Cl)C
• InChI: InChI=1S/C15H23ClN6O/c1-20-10-14(16)15(18-20)11-21-5-2-3-12(7-21)8-22-9-13(4-6-23)17-19-22/h9-10,12,23H,2-8,11H2,1H3
• InChIKey: NFUKSCWKSZBYCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-({1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• 别名: 2-[1-({1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4127476
• LogD (pH = 7.4): 0.8338066
• Log P: 0.93817824
• 摩尔折射率: 112.2804 cm^3
• 极化性: 34.213577 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: 0.35
• LOG S: -0.96
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6