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

• ChemBase编号: 339578
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H20N4O3/c1-11-15(12(2)25-21-11)10-22(3)18(23)17-9-16(19-20-17)13-6-5-7-14(8-13)24-4/h5-9H,10H2,1-4H3,(H,19,20)
• InChIKey: ZJDVXKPSRLYMSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 95.5179 cm^3
• 极化性: 36.228374 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
• Acid pKa: 9.330575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.790656
• LogD (pH = 7.4): 1.7858355
• Log P: 1.7907778

Provided by Chembridge

• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.16