N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-2-[4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 837421
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(n(ncc1)Cc1occc1)NC(=O)Cn1ncc(c2cn(nc2)C)c1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccco1)Cn1ncc(c1)c1cnn(c1)C
• InChI: InChI=1S/C17H17N7O2/c1-22-9-13(7-19-22)14-8-20-23(10-14)12-17(25)21-16-4-5-18-24(16)11-15-3-2-6-26-15/h2-10H,11-12H2,1H3,(H,21,25)
• InChIKey: UWGCBOVWJRNQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-2-[4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-2-[4-(1-methylpyrazol-4-yl)pyrazol-1-yl]acetamide
• 别名: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-2-(1'-methyl-1H,1'H-4,4'-bipyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.010306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6901859
• LogD (pH = 7.4): 0.6903443
• Log P: 0.6903473
• 摩尔折射率: 128.5231 cm^3
• 极化性: 36.184288 Å^3
• 极化表面积: 95.7 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: 0.81
• LOG S: -2.46
• 极化表面积: 95.7 Å^2
• 可自由旋转的化学键: 6