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

• ChemBase编号: 686453
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1c(c2sccc2)[nH]nc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1cn[nH]c1c1cccs1)C)CC
• InChI: InChI=1S/C17H21N5OS/c1-4-12(5-2)22-16(11(3)9-19-22)20-17(23)13-10-18-21-15(13)14-7-6-8-24-14/h6-10,12H,4-5H2,1-3H3,(H,18,21)(H,20,23)
• InChIKey: NGCLBCFZKUADEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.091098
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.561537
• LogD (pH = 7.4): 3.4843423
• Log P: 3.5626893
• 摩尔折射率: 108.5958 cm^3
• 极化性: 37.064068 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.38
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6