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

• ChemBase编号: 755458
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H25N5O2/c1-3-10-22-12(2)14(11-19-22)16(23)18-9-8-15-20-17(24-21-15)13-6-4-5-7-13/h11,13H,3-10H2,1-2H3,(H,18,23)
• InChIKey: QSVIBUFVKONCSN-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]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.764968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.299779
• LogD (pH = 7.4): 2.2998228
• Log P: 2.2998235
• 摩尔折射率: 103.8395 cm^3
• 极化性: 34.018654 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: 2.11
• LOG S: -3.42
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7