3-{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: 571529
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2nccs2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1nccs1)Cn1ccnc1C
• InChI: InChI=1S/C17H23N7S/c1-13-18-5-8-24(13)11-15-20-21-17(22(15)2)14-4-3-7-23(10-14)12-16-19-6-9-25-16/h5-6,8-9,14H,3-4,7,10-12H2,1-2H3
• InChIKey: IUDIBCLLXKVIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{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: 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(1,3-thiazol-2-ylmethyl)piperidine
• 别名: 3-{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): -2.503377
• LogD (pH = 7.4): -0.14170846
• Log P: 0.3659409
• 摩尔折射率: 99.5185 cm^3
• 极化性: 37.122875 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: 1.27
• LOG S: -1.88
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5