4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 506872
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(sc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1csc(n1)C)Cn1cncc1
• InChI: InChI=1S/C18H23N7OS/c1-3-25-16(10-23-9-6-19-12-23)21-22-17(25)14-4-7-24(8-5-14)18(26)15-11-27-13(2)20-15/h6,9,11-12,14H,3-5,7-8,10H2,1-2H3
• InChIKey: LLDJVEBEFCUISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2893495
• LogD (pH = 7.4): 0.17541169
• Log P: 0.23612094
• 摩尔折射率: 105.0512 cm^3
• 极化性: 38.566456 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.88
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5