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

• ChemBase编号: 471762
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(o1)CCC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C24H25N5O2/c1-18-5-3-6-20(15-18)16-23-27-26-22(31-23)11-12-24(30)28(2)17-19-7-9-21(10-8-19)29-14-4-13-25-29/h3-10,13-15H,11-12,16-17H2,1-2H3
• InChIKey: AIZXHLASKOUZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: N-methyl-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8240829
• LogD (pH = 7.4): 2.8241394
• Log P: 2.82414
• 摩尔折射率: 121.1113 cm^3
• 极化性: 45.634636 Å^3
• 极化表面积: 77.05 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: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -6.08
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8