N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 628893
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c1)c1cc(c2nc(no2)C)ccn1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)c1cnn(c1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C18H18N8O2/c1-11-6-16(25(3)23-11)22-17(27)10-26-9-14(8-20-26)15-7-13(4-5-19-15)18-21-12(2)24-28-18/h4-9H,10H2,1-3H3,(H,22,27)
• InChIKey: ALPMTXHFOZOIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-{4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrazol-1-yl}acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.067151
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0420609
• LogD (pH = 7.4): 1.0427635
• Log P: 1.0427734
• 摩尔折射率: 135.0209 cm^3
• 极化性: 39.173378 Å^3
• 极化表面积: 116.55 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: 0.59
• LOG S: -2.47
• 极化表面积: 116.55 Å^2
• 可自由旋转的化学键: 5