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

• ChemBase编号: 740090
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c(c1)c1cccs1)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5O2S/c1-23(12-17-20-18(22-26-17)13-7-4-3-5-8-13)19(25)14-11-15(24(2)21-14)16-9-6-10-27-16/h3-11H,12H2,1-2H3
• InChIKey: ZWPFWNUPVYLSTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1921012
• LogD (pH = 7.4): 3.1921017
• Log P: 3.1921017
• 摩尔折射率: 125.3316 cm^3
• 极化性: 40.009937 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.12
• LOG S: -3.78
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5