1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 319507
• 分子式: C16H25ClN6
• 平均质量: 336.8629
• 单一同位素质量: 336.18292251
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)Cc1nncn1C)Cl)C
• InChI: InChI=1S/C16H25ClN6/c1-4-14-13(16(17)22(3)20-14)10-23-7-5-12(6-8-23)9-15-19-18-11-21(15)2/h11-12H,4-10H2,1-3H3
• InChIKey: AEKKVRPVOJPCKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9836995
• LogD (pH = 7.4): 0.7285249
• Log P: 1.2195867
• 摩尔折射率: 106.4081 cm^3
• 极化性: 35.323524 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.75
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5