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

• ChemBase编号: 408251
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(noc1CCC(=O)NCc1cc(n[nH]1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1[nH]nc(c1)c1ccccc1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-19(11-12-20-23-21(26-28-20)16-9-5-2-6-10-16)22-14-17-13-18(25-24-17)15-7-3-1-4-8-15/h1-10,13H,11-12,14H2,(H,22,27)(H,24,25)
• InChIKey: WYMCRPKKIISAEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.640347 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.080577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5484357
• LogD (pH = 7.4): 3.5485637
• Log P: 3.5485654
• 摩尔折射率: 117.0798 cm^3

Provided by Chembridge

• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.59