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

• ChemBase编号: 729762
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: n1(c(nnc1C1CCN(Cc2nccs2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1nccs1)Cn1ccnc1C
• InChI: InChI=1S/C17H23N7S/c1-13-18-5-9-24(13)11-15-20-21-17(22(15)2)14-3-7-23(8-4-14)12-16-19-6-10-25-16/h5-6,9-10,14H,3-4,7-8,11-12H2,1-2H3
• InChIKey: YIIOZEDNIHZKLR-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-2-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-2-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-2-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.431338
• LogD (pH = 7.4): -0.19951028
• Log P: 0.21003345
• 摩尔折射率: 99.6725 cm^3
• 极化性: 37.123158 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: 1.06
• LOG S: -1.7
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5