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

• ChemBase编号: 848889
• 分子式: C17H19FN6
• 平均质量: 326.3713632
• 单一同位素质量: 326.16552286
• SMILES: c1(n(nc(n1)CC1CC1)c1cc(F)ccc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1[C@H](Cc1c[nH]cn1)N)CC1CC1
• InChI: InChI=1S/C17H19FN6/c18-12-2-1-3-14(7-12)24-17(15(19)8-13-9-20-10-21-13)22-16(23-24)6-11-4-5-11/h1-3,7,9-11,15H,4-6,8,19H2,(H,20,21)/t15-/m0/s1
• InChIKey: FFKGYDDGCODXCY-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.331789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7274925
• LogD (pH = 7.4): 1.556701
• Log P: 2.2535725
• 摩尔折射率: 89.6992 cm^3
• 极化性: 34.280205 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: 1.87
• LOG S: -2.17
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 6