N-(2,3-difluorophenyl)-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 466196
• 分子式: C20H20F2N4OS
• 平均质量: 402.4608064
• 单一同位素质量: 402.13258872
• SMILES: s1c(C2N(Cc3cn(nc3)C)CCC2)ccc1C(=O)Nc1c(c(F)ccc1)F
• Canonical SMILES: Cn1ncc(c1)CN1CCCC1c1ccc(s1)C(=O)Nc1cccc(c1F)F
• InChI: InChI=1S/C20H20F2N4OS/c1-25-11-13(10-23-25)12-26-9-3-6-16(26)17-7-8-18(28-17)20(27)24-15-5-2-4-14(21)19(15)22/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,24,27)
• InChIKey: VXPFLDAUCJGDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-difluorophenyl)-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(2,3-difluorophenyl)-5-{1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(2,3-difluorophenyl)-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.0515375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0921772
• LogD (pH = 7.4): 3.6691523
• Log P: 3.9551497
• 摩尔折射率: 117.9682 cm^3
• 极化性: 39.17479 Å^3
• 极化表面积: 50.16 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: 2.67
• LOG S: -4.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5