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

• ChemBase编号: 390120
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C11H15N5O2/c1-7(2)10-14-9(15-18-10)6-16(3)11(17)8-4-12-13-5-8/h4-5,7H,6H2,1-3H3,(H,12,13)
• InChIKey: GWYTVABQQGVCNM-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}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.9650755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9394473
• LogD (pH = 7.4): 0.93830997
• Log P: 0.939481
• 摩尔折射率: 66.9987 cm^3
• 极化性: 23.912596 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -1.93
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4