2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 330068
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1(nc(cc1C)C)C(C(=O)NCC1Oc2c(c3nc(cc(n3)C)C)cccc2C1)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C23H27N5O2/c1-13-9-14(2)26-22(25-13)20-8-6-7-18-11-19(30-21(18)20)12-24-23(29)17(5)28-16(4)10-15(3)27-28/h6-10,17,19H,11-12H2,1-5H3,(H,24,29)
• InChIKey: OWKSEJRTYKBKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.951272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6799617
• LogD (pH = 7.4): 2.6830487
• Log P: 2.6830883
• 摩尔折射率: 136.7904 cm^3
• 极化性: 44.47202 Å^3
• 极化表面积: 81.93 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: 3.23
• LOG S: -6.13
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5