N,1-dimethyl-N-(thiophen-3-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 562806
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)c1c(C)nn(c1C)C)Cc1ccsc1
• InChI: InChI=1S/C17H21N5OS/c1-11-16(12(2)21(4)18-11)14-8-15(22(5)19-14)17(23)20(3)9-13-6-7-24-10-13/h6-8,10H,9H2,1-5H3
• InChIKey: BSTHYBGQOSGAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(thiophen-3-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(thiophen-3-ylmethyl)-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N,1,1',3',5'-pentamethyl-N-(3-thienylmethyl)-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9148555
• LogD (pH = 7.4): 1.9158688
• Log P: 1.9158818
• 摩尔折射率: 118.8379 cm^3
• 极化性: 36.715126 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.23
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4