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

• ChemBase编号: 742444
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nc(no2)C(=O)NC)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(cnc1c1ccccc1)Cc1onc(n1)C(=O)NC
• InChI: InChI=1S/C20H19N7O2/c1-3-9-27-11-15(10-23-27)18-17(14-7-5-4-6-8-14)22-13-26(18)12-16-24-19(25-29-16)20(28)21-2/h3-8,10-11,13H,1,9,12H2,2H3,(H,21,28)
• InChIKey: JAAKUVWDQRJTQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.699783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9711664
• LogD (pH = 7.4): 2.0956473
• Log P: 2.0975292
• 摩尔折射率: 119.9452 cm^3
• 极化性: 42.278088 Å^3
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.46
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 7