2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 641644
• 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)Cc2nc(sc2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ncnc1)Cc1csc(n1)C
• InChI: InChI=1S/C17H22N8OS/c1-12-20-14(9-27-12)7-16(26)24-5-3-13(4-6-24)17-22-21-15(23(17)2)8-25-11-18-10-19-25/h9-11,13H,3-8H2,1-2H3
• InChIKey: QSRVASVMNAVXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5061184
• LogD (pH = 7.4): -0.5044091
• Log P: -0.50438726
• 摩尔折射率: 114.58 cm^3
• 极化性: 37.911953 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: -0.7
• LOG S: -2.73
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5