N'-(4-methoxyphenyl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]propanediamide

• ChemBase编号: 645056
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: CCC(n1ncc(c1NC(=O)CC(=O)Nc1ccc(cc1)OC)C)CC
• InChI: InChI=1S/C19H26N4O3/c1-5-15(6-2)23-19(13(3)12-20-23)22-18(25)11-17(24)21-14-7-9-16(26-4)10-8-14/h7-10,12,15H,5-6,11H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: BZSNURDRBSKOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(4-methoxyphenyl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]propanediamide
• IUPAC传统名: N'-(4-methoxyphenyl)-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]propanediamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-N'-(4-methoxyphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.454292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2287538
• LogD (pH = 7.4): 3.2288144
• Log P: 3.2288156
• 摩尔折射率: 113.4189 cm^3
• 极化性: 38.07448 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.67
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8