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

• ChemBase编号: 544053
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(noc1CN(C(=O)C(Cn1nccc1)C)C)c1ccccc1
• Canonical SMILES: O=C(C(Cn1cccn1)C)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H19N5O2/c1-13(11-22-10-6-9-18-22)17(23)21(2)12-15-19-16(20-24-15)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3
• InChIKey: FWAGUMLFIDPZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N,2-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrazol-1-yl)propanamide
• 别名: N,2-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-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): 2.314678
• LogD (pH = 7.4): 2.3148103
• Log P: 2.314812
• 摩尔折射率: 111.9023 cm^3
• 极化性: 34.38115 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: 2.06
• LOG S: -3.33
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6