2-[4-(3,6-dimethylpyrazin-2-yl)-1H-pyrazol-1-yl]-N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 322842
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(c2nc(cnc2C)C)cn(nc1)CC(=O)Nc1n(ncc1)Cc1occc1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccco1)Cn1ncc(c1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H19N7O2/c1-13-8-20-14(2)19(23-13)15-9-22-25(10-15)12-18(27)24-17-5-6-21-26(17)11-16-4-3-7-28-16/h3-10H,11-12H2,1-2H3,(H,24,27)
• InChIKey: ZDENDKSWVOWSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,6-dimethylpyrazin-2-yl)-1H-pyrazol-1-yl]-N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(3,6-dimethylpyrazin-2-yl)pyrazol-1-yl]-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(3,6-dimethylpyrazin-2-yl)-1H-pyrazol-1-yl]-N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.010305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47562456
• LogD (pH = 7.4): 0.4757307
• Log P: 0.47573307
• 摩尔折射率: 124.1169 cm^3
• 极化性: 39.349194 Å^3
• 极化表面积: 103.66 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 6