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

• ChemBase编号: 409627
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)Cn1ncc(c1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1cnn(c1)CC(=O)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C20H24N6O2/c1-14-10-18(26(24-14)16-6-3-4-7-16)23-19(27)13-25-12-15(11-22-25)17-8-5-9-21-20(17)28-2/h5,8-12,16H,3-4,6-7,13H2,1-2H3,(H,23,27)
• InChIKey: BXTZBNGEMNCIDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.021299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.181863
• LogD (pH = 7.4): 2.1829386
• Log P: 2.1829534
• 摩尔折射率: 128.2407 cm^3
• 极化性: 41.159374 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.96
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6