1-methyl-N-[1-(thiophen-2-yl)propan-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 547470
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(NC(=O)c1cc(nn1C)c1c(C)nn(c1C)C)Cc1cccs1
• InChI: InChI=1S/C18H23N5OS/c1-11(9-14-7-6-8-25-14)19-18(24)16-10-15(21-23(16)5)17-12(2)20-22(4)13(17)3/h6-8,10-11H,9H2,1-5H3,(H,19,24)
• InChIKey: KNMJBRJUVCEBQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(thiophen-2-yl)propan-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(thiophen-2-yl)propan-2-yl]-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: 1,1',3',5'-tetramethyl-N-[1-methyl-2-(2-thienyl)ethyl]-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.751154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5288548
• LogD (pH = 7.4): 2.5298684
• Log P: 2.5298812
• 摩尔折射率: 123.0095 cm^3
• 极化性: 38.557747 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.2
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5