1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 785193
• 分子式: C17H24ClN5O
• 平均质量: 349.85836
• 单一同位素质量: 349.16693809
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(Cc2nc(on2)C2CC2)CC1
• Canonical SMILES: Cc1nn(c(c1CN1CCC(CC1)Cc1noc(n1)C1CC1)Cl)C
• InChI: InChI=1S/C17H24ClN5O/c1-11-14(16(18)22(2)20-11)10-23-7-5-12(6-8-23)9-15-19-17(24-21-15)13-3-4-13/h12-13H,3-10H2,1-2H3
• InChIKey: IZMKXMAWHMYTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-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): 0.3077292
• LogD (pH = 7.4): 1.9559405
• Log P: 2.3200152
• 摩尔折射率: 106.3532 cm^3
• 极化性: 35.638077 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 2.21
• LOG S: -2.63
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5