N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 824336
• 分子式: C14H17FN4O2
• 平均质量: 292.3087832
• 单一同位素质量: 292.13355402
• SMILES: c1(oc(cc1)Cn1nccc1)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C14H17FN4O2/c15-10-6-11(16-7-10)8-17-14(20)13-3-2-12(21-13)9-19-5-1-4-18-19/h1-5,10-11,16H,6-9H2,(H,17,20)/t10-,11-/m0/s1
• InChIKey: IBCOYWWVZLHHJP-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.172313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.978707
• LogD (pH = 7.4): -1.4588068
• Log P: 0.0246984
• 摩尔折射率: 85.3789 cm^3
• 极化性: 28.000067 Å^3
• 极化表面积: 72.09 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: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.27
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 5