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

• ChemBase编号: 458606
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nc(no1)c1ncccn1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C15H17N7O2/c1-9(2)10-7-11(22(3)20-10)15(23)18-8-12-19-14(21-24-12)13-16-5-4-6-17-13/h4-7,9H,8H2,1-3H3,(H,18,23)
• InChIKey: HCKLPKBTWFFBHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.949205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4319549
• LogD (pH = 7.4): 1.4320297
• Log P: 1.4320308
• 摩尔折射率: 119.5129 cm^3
• 极化性: 31.674973 Å^3
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.85
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 5