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

• ChemBase编号: 777201
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CCc1nnc(o1)Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: O=C(N(CCc1c(C)[nH]nc1C)C)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H29N5O2/c1-18-23(19(2)28-27-18)15-16-31(3)26(32)14-13-24-29-30-25(33-24)17-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-12H,13-17H2,1-3H3,(H,27,28)
• InChIKey: RTEDSRZHMRFGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: 3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7925093
• LogD (pH = 7.4): 2.7958593
• Log P: 2.7959023
• 摩尔折射率: 131.0282 cm^3
• 极化性: 49.91688 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -6.89
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 9