2-(4-amino-1H-pyrazol-1-yl)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 561481
• 分子式: C16H17F2N5O
• 平均质量: 333.3358864
• 单一同位素质量: 333.14011663
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)Cn1ncc(c1)N)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(CCNC(=O)Cn1ncc(c1)N)c([nH]2)C
• InChI: InChI=1S/C16H17F2N5O/c1-9-12(13-4-10(17)5-14(18)16(13)22-9)2-3-20-15(24)8-23-7-11(19)6-21-23/h4-7,22H,2-3,8,19H2,1H3,(H,20,24)
• InChIKey: ZXAGBXCLFRIKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-amino-1H-pyrazol-1-yl)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-aminopyrazol-1-yl)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]acetamide
• 别名: 2-(4-amino-1H-pyrazol-1-yl)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.938196
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0637257
• LogD (pH = 7.4): 1.0637577
• Log P: 1.0637581
• 摩尔折射率: 98.5019 cm^3
• 极化性: 32.781204 Å^3
• 极化表面积: 88.73 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: 2
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.47
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 5