N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 512076
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1noc(n1)C1CCCC1)C(C)C
• InChI: InChI=1S/C18H27N5O2/c1-4-23-15(11-14(21-23)12(2)3)17(24)19-10-9-16-20-18(25-22-16)13-7-5-6-8-13/h11-13H,4-10H2,1-3H3,(H,19,24)
• InChIKey: IMILEGDLAQYRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.410202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9120045
• LogD (pH = 7.4): 2.9120753
• Log P: 2.9120762
• 摩尔折射率: 107.8362 cm^3
• 极化性: 35.850483 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.29
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7