N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]acetamide

• ChemBase编号: 540225
• 分子式: C13H21FN4O
• 平均质量: 268.3304432
• 单一同位素质量: 268.16993953
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C[C@@H](CC1)F
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CC[C@H](C1)F)C
• InChI: InChI=1S/C13H21FN4O/c1-4-18-10(3)13(9(2)16-18)15-12(19)8-17-6-5-11(14)7-17/h11H,4-8H2,1-3H3,(H,15,19)/t11-/m1/s1
• InChIKey: JYWNGTVCRRDJGG-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.42639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13630734
• LogD (pH = 7.4): 0.36338502
• Log P: 0.3672458
• 摩尔折射率: 84.91 cm^3
• 极化性: 27.0497 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4