N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 765881
• 分子式: C12H19FN4O
• 平均质量: 254.3038632
• 单一同位素质量: 254.15428947
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C12H19FN4O/c1-8(2)17-7-9(4-16-17)12(18)15-6-11-3-10(13)5-14-11/h4,7-8,10-11,14H,3,5-6H2,1-2H3,(H,15,18)/t10-,11-/m0/s1
• InChIKey: QJIKOHUQQSSTPY-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-isopropylpyrazole-4-carboxamide
• 别名: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.396935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.90996
• LogD (pH = 7.4): -1.3901907
• Log P: 0.0933605
• 摩尔折射率: 77.6653 cm^3
• 极化性: 25.18118 Å^3
• 极化表面积: 58.95 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: 2
• Log P: -0.01
• LOG S: -2.36
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4