4-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase编号: 689084
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CCN(CC1)C)Cn1nc(cc1C)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cn1nc(cc1C)C)Cc1cccs1
• InChI: InChI=1S/C19H26N6S/c1-14-11-15(2)24(21-14)13-19-20-18(12-17-5-4-10-26-17)22-25(19)16-6-8-23(3)9-7-16/h4-5,10-11,16H,6-9,12-13H2,1-3H3
• InChIKey: HITWFNYYUBDLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC传统名: 4-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}-1-methylpiperidine
• 别名: 4-[5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.2
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.47577885
• LogD (pH = 7.4): 1.2900028
• Log P: 2.5287404
• 摩尔折射率: 128.407 cm^3
• 极化性: 39.71906 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4