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

• ChemBase编号: 680300
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)c1cccs1)Cc1nonc1C
• InChI: InChI=1S/C14H15N5O2S/c1-9-11(17-21-16-9)8-18(2)14(20)12-7-10(15-19(12)3)13-5-4-6-22-13/h4-7H,8H2,1-3H3
• InChIKey: XAGXDHJPVHCGHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9554806
• LogD (pH = 7.4): 0.95548356
• Log P: 0.9554836
• 摩尔折射率: 94.4173 cm^3
• 极化性: 31.559439 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.1
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4