N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 777574
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1(ncc(c1)C(=O)NCC1(ON=C(C1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCC1(C)ON=C(C1)C
• InChI: InChI=1S/C17H20N4O3/c1-12-8-17(2,24-20-12)11-18-16(22)13-9-19-21(10-13)14-6-4-5-7-15(14)23-3/h4-7,9-10H,8,11H2,1-3H3,(H,18,22)
• InChIKey: FXXADNKEDOCEDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.270468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5725219
• LogD (pH = 7.4): 1.5765383
• Log P: 1.5765903
• 摩尔折射率: 89.8365 cm^3
• 极化性: 34.51774 Å^3
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.49
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5