4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 568917
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N(CCn2nccc2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1noc(n1)C1CC1)CCn1cccn1
• InChI: InChI=1S/C18H19N5O2/c1-22(11-12-23-10-2-9-19-23)18(24)15-7-3-13(4-8-15)16-20-17(25-21-16)14-5-6-14/h2-4,7-10,14H,5-6,11-12H2,1H3
• InChIKey: LQXSBYHWWFTOIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4583445
• LogD (pH = 7.4): 2.4584754
• Log P: 2.458477
• 摩尔折射率: 115.7893 cm^3
• 极化性: 35.205715 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: 1.55
• LOG S: -2.98
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6