2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 591734
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1nc(oc1)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C24H32N6O2/c1-4-30-19(3)21(18(2)27-30)14-25-24(31)22-17-32-23(26-22)16-29-12-10-28(11-13-29)15-20-8-6-5-7-9-20/h5-9,17H,4,10-16H2,1-3H3,(H,25,31)
• InChIKey: OFMOGASJRFJZGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.132319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32486692
• LogD (pH = 7.4): 1.3644631
• Log P: 1.8015324
• 摩尔折射率: 136.9087 cm^3
• 极化性: 47.481777 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.69
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 7