5-amino-N-methyl-4-phenyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 848969
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1c1ccccc1)N)Cc1cscc1
• InChI: InChI=1S/C16H16N4OS/c1-20(9-11-7-8-22-10-11)16(21)14-13(15(17)19-18-14)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H3,17,18,19)
• InChIKey: XSEOMTHWGCQMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-methyl-4-phenyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-methyl-4-phenyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-methyl-4-phenyl-N-(3-thienylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.260492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.373733
• LogD (pH = 7.4): 2.3737717
• Log P: 2.373778
• 摩尔折射率: 89.0535 cm^3
• 极化性: 33.983356 Å^3
• 极化表面积: 75.01 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: 2
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.44
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4