(1S)-1-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine

• ChemBase编号: 414791
• 分子式: C12H15F3N6
• 平均质量: 300.2829096
• 单一同位素质量: 300.13102917
• SMILES: n1c(n(nc1C1CC1)CC(F)(F)F)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: N[C@H](c1nc(nn1CC(F)(F)F)C1CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C12H15F3N6/c13-12(14,15)5-21-11(19-10(20-21)7-1-2-7)9(16)3-8-4-17-6-18-8/h4,6-7,9H,1-3,5,16H2,(H,17,18)/t9-/m0/s1
• InChIKey: PINPQMJZRBCISA-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine
• IUPAC传统名: (1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-4-yl)ethanamine
• 别名: (1S)-1-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.331957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7975309
• LogD (pH = 7.4): 0.4893108
• Log P: 1.2107278
• 摩尔折射率: 80.8995 cm^3
• 极化性: 25.555046 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -1.7
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 6