3-(3-methoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 660299
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H19N5O3/c1-26(13-18-23-20(25-29-18)14-7-4-3-5-8-14)21(27)17-12-22-24-19(17)15-9-6-10-16(11-15)28-2/h3-12H,13H2,1-2H3,(H,22,24)
• InChIKey: ONRMQIYCFUQRFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.595661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4451454
• LogD (pH = 7.4): 3.444898
• Log P: 3.4451725
• 摩尔折射率: 119.8114 cm^3
• 极化性: 42.102737 Å^3
• 极化表面积: 97.14 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: 1
• Log P: 2.53
• LOG S: -4.2
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6