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

• ChemBase编号: 747283
• 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)c1cc(n[nH]1)c1cscc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1[nH]nc(c1)c1cscc1)C)CC
• InChI: InChI=1S/C17H21N5OS/c1-4-13(5-2)22-16(11(3)9-18-22)19-17(23)15-8-14(20-21-15)12-6-7-24-10-12/h6-10,13H,4-5H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: IEEISUVEYJIDKY-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]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-3-(3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.942661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.951616
• LogD (pH = 7.4): 3.9398634
• Log P: 3.9518335
• 摩尔折射率: 108.4397 cm^3
• 极化性: 37.065 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: 3.72
• LOG S: -4.88
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6