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

• ChemBase编号: 783231
• 分子式: C15H22ClN5O
• 平均质量: 323.82108
• 单一同位素质量: 323.15128803
• SMILES: n1c(onc1C(C)C)C1CN(Cc2c(c(n[nH]2)C)Cl)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN(C1)Cc1[nH]nc(c1Cl)C)C
• InChI: InChI=1S/C15H22ClN5O/c1-9(2)14-17-15(22-20-14)11-5-4-6-21(7-11)8-12-13(16)10(3)18-19-12/h9,11H,4-8H2,1-3H3,(H,18,19)
• InChIKey: AAMNCEGXZYQUBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5361078
• LogD (pH = 7.4): 2.8255432
• Log P: 2.9429204
• 摩尔折射率: 88.0867 cm^3
• 极化性: 32.7658 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.49
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4