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

• ChemBase编号: 425145
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1noc(c1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(Cc1noc(c1)C)C
• InChI: InChI=1S/C17H18N4O3/c1-11-7-13(20-24-11)10-21(2)17(22)16-9-15(18-19-16)12-5-4-6-14(8-12)23-3/h4-9H,10H2,1-3H3,(H,18,19)
• InChIKey: XTNCYRNXOWCQOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.329184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7407988
• LogD (pH = 7.4): 1.735922
• Log P: 1.7408795
• 摩尔折射率: 90.4042 cm^3
• 极化性: 34.469154 Å^3
• 极化表面积: 84.25 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: 0.1
• LOG S: -2.98
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5