N-methyl-5-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 534228
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C17H19N5O2/c1-3-5-15-19-20-16(24-15)17(23)21(2)12-13-6-8-14(9-7-13)22-11-4-10-18-22/h4,6-11H,3,5,12H2,1-2H3
• InChIKey: DGBGJTAAMAEUOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7086265
• LogD (pH = 7.4): 1.708683
• Log P: 1.7086837
• 摩尔折射率: 91.9755 cm^3
• 极化性: 34.092506 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: 1.91
• LOG S: -3.2
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6