N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 826037
• 分子式: C13H15FN4O
• 平均质量: 262.2828032
• 单一同位素质量: 262.12298934
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C13H15FN4O/c14-8-5-9(15-6-8)7-16-13(19)12-10-3-1-2-4-11(10)17-18-12/h1-4,8-9,15H,5-7H2,(H,16,19)(H,17,18)/t8-,9-/m0/s1
• InChIKey: UNGADIRDNNWPQI-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1H-indazole-3-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.246011
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.4021258
• LogD (pH = 7.4): -0.8828285
• Log P: 0.22935942
• 摩尔折射率: 69.2376 cm^3
• 极化性: 27.182526 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.14
• LOG S: -2.54
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3