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

• ChemBase编号: 566985
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(noc1CN(C(=O)CCCc1c[nH]nc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H19N5O2/c1-22(16(23)9-5-6-13-10-18-19-11-13)12-15-20-17(21-24-15)14-7-3-2-4-8-14/h2-4,7-8,10-11H,5-6,9,12H2,1H3,(H,18,19)
• InChIKey: GQVULXSWLNYQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)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): 2.5140116
• LogD (pH = 7.4): 2.5141535
• Log P: 2.5141554
• 摩尔折射率: 101.8374 cm^3
• 极化性: 34.37994 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: 2.18
• LOG S: -3.43
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7