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

• ChemBase编号: 784572
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(C(=O)N(Cc2nc(on2)C)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C16H17N5O3/c1-10-18-14(20-24-10)9-21(2)16(22)13-8-17-19-15(13)11-5-4-6-12(7-11)23-3/h4-8H,9H2,1-3H3,(H,17,19)
• InChIKey: QMGVJIKJOZVIPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 89.0247 cm^3
• 极化性: 33.61338 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.598315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6018058
• LogD (pH = 7.4): 1.6015599
• Log P: 1.6018329

Provided by Chembridge

• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.91