3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide

• ChemBase编号: 547569
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CCC(=O)NCC1(CC1)Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O2/c25-16(20-13-19(9-10-19)14-24-12-4-11-21-24)7-8-17-22-18(23-26-17)15-5-2-1-3-6-15/h1-6,11-12H,7-10,13-14H2,(H,20,25)
• InChIKey: SOLRQUNPTLXXPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.206468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3521287
• LogD (pH = 7.4): 2.3522613
• Log P: 2.3522632
• 摩尔折射率: 118.953 cm^3
• 极化性: 37.33502 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.42
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8