N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 846690
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1nc(no1)C1CC1)C(C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(c1onc(n1)C1CC1)C(C)C)C
• InChI: InChI=1S/C17H25N5O2/c1-5-6-12-9-13(22(4)20-12)16(23)18-14(10(2)3)17-19-15(21-24-17)11-7-8-11/h9-11,14H,5-8H2,1-4H3,(H,18,23)
• InChIKey: HZJIWFLFGBPCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.086782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8131254
• LogD (pH = 7.4): 2.8132153
• Log P: 2.8132167
• 摩尔折射率: 102.7022 cm^3
• 极化性: 34.01682 Å^3
• 极化表面积: 85.84 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: 1.03
• LOG S: -2.5
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7