N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 475626
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1c(onc1CNC(=O)c1[nH]nc(c1)CCC)C1OCCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C14H19N5O3/c1-2-4-9-7-10(18-17-9)13(20)15-8-12-16-14(22-19-12)11-5-3-6-21-11/h7,11H,2-6,8H2,1H3,(H,15,20)(H,17,18)
• InChIKey: ZMKQFDONVHFCSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.790447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98389566
• LogD (pH = 7.4): 0.98232687
• Log P: 0.9840426
• 摩尔折射率: 80.3372 cm^3
• 极化性: 29.418987 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.16
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6