(1S)-1-[1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine

• ChemBase编号: 406012
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: n1c(nn(c1[C@H](Cc1nc[nH]c1)N)Cc1ccccc1)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)[C@H](Cc1c[nH]cn1)N)Cc1ccccc1
• InChI: InChI=1S/C18H19N7S/c1-12-22-16(10-26-12)17-23-18(15(19)7-14-8-20-11-21-14)25(24-17)9-13-5-3-2-4-6-13/h2-6,8,10-11,15H,7,9,19H2,1H3,(H,20,21)/t15-/m0/s1
• InChIKey: FXZJZAYCMKZUAQ-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.331952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6988959
• LogD (pH = 7.4): 1.5870205
• Log P: 2.2967927
• 摩尔折射率: 122.7266 cm^3
• 极化性: 38.982407 Å^3
• 极化表面积: 98.3 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: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.24
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 6