N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 331242
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCCc1c[nH]nc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C14H21N5O2/c1-10(2)14-17-12(18-21-14)9-19(3)13(20)6-4-5-11-7-15-16-8-11/h7-8,10H,4-6,9H2,1-3H3,(H,15,16)
• InChIKey: XWZMYEMIQPLVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8563035
• LogD (pH = 7.4): 1.8564453
• Log P: 1.8564472
• 摩尔折射率: 80.2521 cm^3
• 极化性: 29.593348 Å^3
• 极化表面积: 87.91 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: 0.55
• LOG S: -1.79
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7