3-(2-methoxyphenyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 628340
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C19H17N5O4/c1-26-18-5-3-2-4-15(18)16-6-17(23-22-16)19(25)24(7-13-9-27-11-20-13)8-14-10-28-12-21-14/h2-6,9-12H,7-8H2,1H3,(H,22,23)
• InChIKey: ZIGOFGYFGCBNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-methoxyphenyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-methoxyphenyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.141823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86639285
• LogD (pH = 7.4): 0.85889345
• Log P: 0.86650056
• 摩尔折射率: 99.3217 cm^3
• 极化性: 38.309444 Å^3
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.6
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 7