N-(2-methoxyethyl)-1-methyl-N-(thiophen-2-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 679100
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)c1c(C)nn(c1C)C)Cc1cccs1
• InChI: InChI=1S/C19H25N5O2S/c1-13-18(14(2)22(3)20-13)16-11-17(23(4)21-16)19(25)24(8-9-26-5)12-15-7-6-10-27-15/h6-7,10-11H,8-9,12H2,1-5H3
• InChIKey: SXOIQWFWWQCYHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0003195
• LogD (pH = 7.4): 2.0013328
• Log P: 2.0013456
• 摩尔折射率: 129.6655 cm^3
• 极化性: 41.101116 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.57
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7