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

• ChemBase编号: 752550
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C14H21N5O3/c1-9(2)10-7-11(19(3)17-10)14(20)15-8-12-16-13(22-18-12)5-6-21-4/h7,9H,5-6,8H2,1-4H3,(H,15,20)
• InChIKey: XULQQXSPNJRUNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.776971
• LogD (pH = 7.4): 0.77704585
• Log P: 0.7770469
• 摩尔折射率: 92.9398 cm^3
• 极化性: 29.978947 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.45
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7