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

• ChemBase编号: 547422
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(Cc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C19H24N6O2/c1-5-25-14(3)18(13(2)23-25)20-16(26)11-24(4)12-17-21-22-19(27-17)15-9-7-6-8-10-15/h6-10H,5,11-12H2,1-4H3,(H,20,26)
• InChIKey: VHUCJOGNGDJXBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.426368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7338082
• LogD (pH = 7.4): 1.016751
• Log P: 1.0219038
• 摩尔折射率: 127.71 cm^3
• 极化性: 39.342426 Å^3
• 极化表面积: 89.08 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: -0.28
• LOG S: -2.96
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7