5-amino-4-phenyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 592644
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H17N7O2/c20-17-15(12-6-2-1-3-7-12)16(24-25-17)19(27)22-11-9-14-23-18(26-28-14)13-8-4-5-10-21-13/h1-8,10H,9,11H2,(H,22,27)(H3,20,24,25)
• InChIKey: BHBWUGPIQWDBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-phenyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-phenyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-phenyl-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.386464
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9440117
• LogD (pH = 7.4): 1.9440151
• Log P: 1.9440594
• 摩尔折射率: 114.5757 cm^3
• 极化性: 39.842297 Å^3
• 极化表面积: 135.61 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: 6
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.48
• 极化表面积: 135.61 Å^2
• 可自由旋转的化学键: 6