N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 727636
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)Cn1nc(cc1)c1ncccc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cn1ccc(n1)c1ccccn1)C)CC
• InChI: InChI=1S/C19H24N6O/c1-4-15(5-2)25-18(12-14(3)22-25)21-19(26)13-24-11-9-17(23-24)16-8-6-7-10-20-16/h6-12,15H,4-5,13H2,1-3H3,(H,21,26)
• InChIKey: SBMWJFYVJSZVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-[3-(pyridin-2-yl)pyrazol-1-yl]acetamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-(3-pyridin-2-yl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.02141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.980981
• LogD (pH = 7.4): 2.981585
• Log P: 2.9815936
• 摩尔折射率: 122.5222 cm^3
• 极化性: 39.367435 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.26
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7