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

• ChemBase编号: 475820
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(c2nc(no2)C(C)C)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C21H27N5O/c1-15(2)20-22-21(27-24-20)17-9-11-26(12-10-17)14-18-13-25(3)23-19(18)16-7-5-4-6-8-16/h4-8,13,15,17H,9-12,14H2,1-3H3
• InChIKey: WCTHWBWMHHFNFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4378039
• LogD (pH = 7.4): 3.2274644
• Log P: 4.2360916
• 摩尔折射率: 118.9471 cm^3
• 极化性: 41.763443 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: 2.53
• LOG S: -3.02
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5