3-(2H-1,3-benzodioxol-5-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 629228
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1cc2c(OCO2)cc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O3/c1-14(17-12-23-25(15(17)2)20-5-3-4-10-22-20)24-21(26)9-7-16-6-8-18-19(11-16)28-13-27-18/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H,24,26)
• InChIKey: SWFBDUHUKJPAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.919961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8986158
• LogD (pH = 7.4): 2.8987412
• Log P: 2.8987427
• 摩尔折射率: 105.1518 cm^3
• 极化性: 40.07836 Å^3
• 极化表面积: 78.27 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: 2.51
• LOG S: -4.61
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6