2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-1-yl]-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 637441
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)Cn1nc(cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)C)Cn1ccc(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H23N5O3/c1-13(2)16-11-19(24(3)22-16)21-20(26)12-25-7-6-15(23-25)14-4-5-17-18(10-14)28-9-8-27-17/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,21,26)
• InChIKey: XZCNAAMAZQETPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-1-yl]-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-N-(5-isopropyl-2-methylpyrazol-3-yl)acetamide
• 别名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-1-yl]-N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.057406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7511315
• LogD (pH = 7.4): 2.7516353
• Log P: 2.7516427
• 摩尔折射率: 126.9945 cm^3
• 极化性: 40.88014 Å^3
• 极化表面积: 83.2 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.53
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5