2-[3,5-dimethyl-4-(pyridin-3-yl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 843457
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1(nc(c(c1C)c1cnccc1)C)CC(=O)Nc1n(ncc1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)Cn1nccc1NC(=O)Cn1nc(c(c1C)c1cccnc1)C
• InChI: InChI=1S/C21H22N6O2/c1-14-6-7-18(29-14)12-27-19(8-10-23-27)24-20(28)13-26-16(3)21(15(2)25-26)17-5-4-9-22-11-17/h4-11H,12-13H2,1-3H3,(H,24,28)
• InChIKey: LPZJECBRLVWZGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(pyridin-3-yl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-[3,5-dimethyl-4-(pyridin-3-yl)pyrazol-1-yl]-N-{2-[(5-methylfuran-2-yl)methyl]pyrazol-3-yl}acetamide
• 别名: 2-(3,5-dimethyl-4-pyridin-3-yl-1H-pyrazol-1-yl)-N-{1-[(5-methyl-2-furyl)methyl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.010053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5359468
• LogD (pH = 7.4): 1.5747839
• Log P: 1.5753076
• 摩尔折射率: 132.3537 cm^3
• 极化性: 41.981533 Å^3
• 极化表面积: 90.77 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: 1.71
• LOG S: -3.51
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6