(3S,5S)-5-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-1-methylpyrrolidin-3-amine

• ChemBase编号: 722043
• 分子式: C14H17ClFN5
• 平均质量: 309.7696832
• 单一同位素质量: 309.11565147
• SMILES: c1(n(Cc2c(Cl)cccc2F)ncn1)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)c1ncnn1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C14H17ClFN5/c1-20-6-9(17)5-13(20)14-18-8-19-21(14)7-10-11(15)3-2-4-12(10)16/h2-4,8-9,13H,5-7,17H2,1H3/t9-,13-/m0/s1
• InChIKey: ZYFQIUGJSWZPBY-ZANVPECISA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-1-methylpyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-5-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-1-methylpyrrolidin-3-amine
• 别名: (3S,5S)-5-[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-1-methylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4382635
• LogD (pH = 7.4): -0.42107034
• Log P: 1.5635436
• 摩尔折射率: 91.9007 cm^3
• 极化性: 30.716421 Å^3
• 极化表面积: 59.97 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.97
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 3