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

• ChemBase编号: 540433
• 分子式: C17H22N8OS
• 平均质量: 386.47458
• 单一同位素质量: 386.16372836
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2sc(nc2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnc(s1)C)Cn1cncn1
• InChI: InChI=1S/C17H22N8OS/c1-3-25-15(9-24-11-18-10-20-24)21-22-16(25)13-4-6-23(7-5-13)17(26)14-8-19-12(2)27-14/h8,10-11,13H,3-7,9H2,1-2H3
• InChIKey: MXKBVJURPVUERK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3816439
• LogD (pH = 7.4): -0.38116175
• Log P: -0.3811556
• 摩尔折射率: 115.4333 cm^3
• 极化性: 37.725906 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -1.17
• LOG S: -2.33
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5