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

• ChemBase编号: 351116
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(c1nc(no1)c1cnccc1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC(c1onc(n1)c1cccnc1)C)C)C
• InChI: InChI=1S/C18H22N6O2/c1-11(2)8-14-9-15(24(4)22-14)17(25)20-12(3)18-21-16(23-26-18)13-6-5-7-19-10-13/h5-7,9-12H,8H2,1-4H3,(H,20,25)
• InChIKey: UGIOCWXDWXXPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-{1-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0864725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.135553
• LogD (pH = 7.4): 2.1413386
• Log P: 2.1414132
• 摩尔折射率: 119.4858 cm^3
• 极化性: 36.818787 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6