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

• ChemBase编号: 618091
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCC1(ON=C(C1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCC1(C)ON=C(C1)C
• InChI: InChI=1S/C17H20N4O3/c1-11-9-17(2,24-21-11)10-18-16(22)15-8-14(19-20-15)12-5-4-6-13(7-12)23-3/h4-8H,9-10H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: LIJGUFHUMJIXMH-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]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.358718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.740537
• LogD (pH = 7.4): 1.743305
• Log P: 1.7480326
• 摩尔折射率: 89.8039 cm^3
• 极化性: 35.184864 Å^3
• 极化表面积: 88.6 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: 2
• Log P: 3.01
• LOG S: -4.17
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5