N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 727052
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC(c1cn(nc1)C)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C16H19N5OS/c1-4-12(11-8-17-21(3)9-11)18-16(22)14-7-13(19-20-14)15-6-5-10(2)23-15/h5-9,12H,4H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: BOUWUHHZTBBVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(1-methylpyrazol-4-yl)propyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.986149
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.819043
• LogD (pH = 7.4): 2.8084178
• Log P: 2.8192625
• 摩尔折射率: 102.7672 cm^3
• 极化性: 35.04072 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.54
• LOG S: -2.92
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5