4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1,3-thiazol-4-ylmethyl)piperidine

• ChemBase编号: 665149
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: n1(c(nnc1C1CCN(Cc2ncsc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cscn1)Cn1ccnc1C
• InChI: InChI=1S/C17H23N7S/c1-13-18-5-8-24(13)10-16-20-21-17(22(16)2)14-3-6-23(7-4-14)9-15-11-25-12-19-15/h5,8,11-12,14H,3-4,6-7,9-10H2,1-2H3
• InChIKey: FXUZZFMBPSLBHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2764113
• LogD (pH = 7.4): -0.14367534
• Log P: 0.21833889
• 摩尔折射率: 99.8233 cm^3
• 极化性: 37.1206 Å^3
• 极化表面积: 64.66 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: -0.32
• LOG S: -1.83
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5