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

• ChemBase编号: 863207
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)OC)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1n[nH]c(c1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H20N4O3/c1-4-13-9-15(25-21-13)11-22(2)18(23)17-10-16(19-20-17)12-5-7-14(24-3)8-6-12/h5-10H,4,11H2,1-3H3,(H,19,20)
• InChIKey: VBWKXKRKTITYSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.085144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2117374
• LogD (pH = 7.4): 2.2108796
• Log P: 2.2117534
• 摩尔折射率: 94.8726 cm^3
• 极化性: 36.29738 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.7
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6