2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 482261
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1c(C)[nH]c2c1cc(F)cc2)Cc1cnn(c1)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-16(17-8-15(20)4-5-18(17)22-13)9-19(25)24(6-7-26-3)12-14-10-21-23(2)11-14/h4-5,8,10-11,22H,6-7,9,12H2,1-3H3
• InChIKey: QRFUOKADVXMQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.332983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7977061
• LogD (pH = 7.4): 1.7977855
• Log P: 1.7977866
• 摩尔折射率: 109.9933 cm^3
• 极化性: 38.05658 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7