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

• ChemBase编号: 687026
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H19N5O3/c1-22(11-16-20-17(21-26-16)12-7-8-12)18(24)13-9-19-23(10-13)14-5-3-4-6-15(14)25-2/h3-6,9-10,12H,7-8,11H2,1-2H3
• InChIKey: HNDJDHFZBZBMLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9601203
• LogD (pH = 7.4): 1.9601253
• Log P: 1.9601253
• 摩尔折射率: 96.334 cm^3
• 极化性: 35.905834 Å^3
• 极化表面积: 86.28 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: 0
• Log P: 0.78
• LOG S: -2.44
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6