N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 313550
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(cn(nc1)C)CN(C(=O)CCc1nnc(o1)CCCc1ccccc1)C(C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)CCc1nnc(o1)CCCc1ccccc1)C(C)C
• InChI: InChI=1S/C22H29N5O2/c1-17(2)27(16-19-14-23-26(3)15-19)22(28)13-12-21-25-24-20(29-21)11-7-10-18-8-5-4-6-9-18/h4-6,8-9,14-15,17H,7,10-13,16H2,1-3H3
• InChIKey: JGVJZFGLERMUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3152
• LogD (pH = 7.4): 2.3152795
• Log P: 2.3152807
• 摩尔折射率: 124.9812 cm^3
• 极化性: 42.66491 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -5.11
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 9