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

• ChemBase编号: 522610
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(oc(n1)CN(C(=O)C(Cn1nccc1)C)C)c1ccccc1
• Canonical SMILES: O=C(C(Cn1cccn1)C)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C17H19N5O2/c1-13(11-22-10-6-9-18-22)17(23)21(2)12-15-19-20-16(24-15)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3
• InChIKey: VZSBIYIPQXNJHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1032131
• LogD (pH = 7.4): 1.1033455
• Log P: 1.1033473
• 摩尔折射率: 111.9023 cm^3
• 极化性: 34.38285 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.18
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6