4-cyano-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 677762
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NCC(c1ccccc1F)N1CCCC1)C
• InChI: InChI=1S/C19H21FN4O/c1-23-13-14(11-21)10-17(23)19(25)22-12-18(24-8-4-5-9-24)15-6-2-3-7-16(15)20/h2-3,6-7,10,13,18H,4-5,8-9,12H2,1H3,(H,22,25)
• InChIKey: CFRUBANXFQELLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide
• 别名: 4-cyano-N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.148394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5237417
• LogD (pH = 7.4): 2.1453407
• Log P: 2.4786038
• 摩尔折射率: 95.347 cm^3
• 极化性: 35.571075 Å^3
• 极化表面积: 61.06 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.6
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 5