2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(1H-pyrazol-3-ylmethyl)acetamide

• ChemBase编号: 726571
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1n[nH]cc1)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(Cc1c2C(=O)CCCc2n(c1C)Cc1ccccc1F)NCc1cc[nH]n1
• InChI: InChI=1S/C22H23FN4O2/c1-14-17(11-21(29)24-12-16-9-10-25-26-16)22-19(7-4-8-20(22)28)27(14)13-15-5-2-3-6-18(15)23/h2-3,5-6,9-10H,4,7-8,11-13H2,1H3,(H,24,29)(H,25,26)
• InChIKey: OBXDPJRCGVZCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(1H-pyrazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(1H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-[1-(2-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(1H-pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.30921
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5800667
• LogD (pH = 7.4): 2.5801244
• Log P: 2.5801256
• 摩尔折射率: 109.7967 cm^3
• 极化性: 40.65881 Å^3
• 极化表面积: 79.78 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: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.67
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6