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

• ChemBase编号: 508636
• 分子式: C16H16ClN9
• 平均质量: 369.81154
• 单一同位素质量: 369.12171924
• SMILES: n1(c(nc(n1)Cn1ncnc1)[C@H](Cc1nc[nH]c1)N)c1c(Cl)cccc1
• Canonical SMILES: N[C@H](c1nc(nn1c1ccccc1Cl)Cn1cncn1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H16ClN9/c17-12-3-1-2-4-14(12)26-16(13(18)5-11-6-19-8-21-11)23-15(24-26)7-25-10-20-9-22-25/h1-4,6,8-10,13H,5,7,18H2,(H,19,21)/t13-/m0/s1
• InChIKey: KULYIFBYCJNDJI-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine
• IUPAC传统名: (1S)-1-[2-(2-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-4-yl)ethanamine
• 别名: (1S)-1-[1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9391623
• LogD (pH = 7.4): 0.34457788
• Log P: 1.0351509
• 摩尔折射率: 109.8897 cm^3
• 极化性: 37.25626 Å^3
• 极化表面积: 116.12 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: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.38
• 极化表面积: 116.12 Å^2
• 可自由旋转的化学键: 6