2-[4-(2-methoxypyridin-3-yl)-1H-pyrazol-1-yl]-N-[1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 446794
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(ncc1)C(CC)CC)NC(=O)Cn1ncc(c1)c1c(nccc1)OC
• Canonical SMILES: CCC(n1nccc1NC(=O)Cn1ncc(c1)c1cccnc1OC)CC
• InChI: InChI=1S/C19H24N6O2/c1-4-15(5-2)25-17(8-10-21-25)23-18(26)13-24-12-14(11-22-24)16-7-6-9-20-19(16)27-3/h6-12,15H,4-5,13H2,1-3H3,(H,23,26)
• InChIKey: BUQBUIPQUJRVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxypyridin-3-yl)-1H-pyrazol-1-yl]-N-[1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(2-methoxypyridin-3-yl)pyrazol-1-yl]-N-[2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1-ethylpropyl)-1H-pyrazol-5-yl]-2-[4-(2-methoxypyridin-3-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.030955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.514728
• LogD (pH = 7.4): 2.5153008
• Log P: 2.515309
• 摩尔折射率: 125.4514 cm^3
• 极化性: 40.125473 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 8