1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 746719
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C(=O)N2CC(c3nc(no3)CC(C)C)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C18H25N5O2/c1-11(2)8-16-19-17(25-22-16)13-4-3-7-23(10-13)18(24)15-9-14(20-21-15)12-5-6-12/h9,11-13H,3-8,10H2,1-2H3,(H,20,21)
• InChIKey: YBOLJPHAZJIMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.686896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6021864
• LogD (pH = 7.4): 2.600128
• Log P: 2.6023035
• 摩尔折射率: 95.5853 cm^3
• 极化性: 35.211296 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 1.66
• LOG S: -3.12
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5