2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-1H-pyrazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 596734
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nnn(c1)C)NC(=O)Cn1nc(c(c1)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cn(nc1c1ccc2c(c1)OCCO2)CC(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C18H20N6O3/c1-3-12-9-24(11-17(25)19-16-10-23(2)22-20-16)21-18(12)13-4-5-14-15(8-13)27-7-6-26-14/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,19,25)
• InChIKey: IXHPXYNZXCFUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-1H-pyrazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylpyrazol-1-yl]-N-(1-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-1H-pyrazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.844673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4589343
• LogD (pH = 7.4): 2.4588816
• Log P: 2.459031
• 摩尔折射率: 122.261 cm^3
• 极化性: 38.18714 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.17
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 5