3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}propanamide

• ChemBase编号: 668808
• 分子式: C10H15ClFN5O
• 平均质量: 275.7104032
• 单一同位素质量: 275.09491603
• SMILES: n1c(n[nH]c1CCC(=O)NC[C@H]1NC[C@H](C1)F)Cl
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C10H15ClFN5O/c11-10-15-8(16-17-10)1-2-9(18)14-5-7-3-6(12)4-13-7/h6-7,13H,1-5H2,(H,14,18)(H,15,16,17)/t6-,7-/m0/s1
• InChIKey: MUKFYXYWJYUONH-BQBZGAKWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 8.256543
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2852478
• LogD (pH = 7.4): -1.7947013
• Log P: -1.1881406
• 摩尔折射率: 66.0324 cm^3
• 极化性: 24.894163 Å^3
• 极化表面积: 82.7 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: 3
• Log P: -0.55
• LOG S: -2.05
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5