2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}acetamide

• ChemBase编号: 522327
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: c1(nn(c(c1)C)CCNC(=O)CC1c2c(CC1)cccc2)C(F)(F)F
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-12-10-16(18(19,20)21)23-24(12)9-8-22-17(25)11-14-7-6-13-4-2-3-5-15(13)14/h2-5,10,14H,6-9,11H2,1H3,(H,22,25)
• InChIKey: OISDJWDQOUMHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.069789
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5018482
• LogD (pH = 7.4): 3.5018518
• Log P: 3.5018518
• 摩尔折射率: 100.2169 cm^3
• 极化性: 32.859047 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.61
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6