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

• ChemBase编号: 635114
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: n1(c(nnc1C1CCN(Cc2cscc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cscc1)Cn1ccnc1C
• InChI: InChI=1S/C19H26N6S/c1-3-25-18(13-24-10-7-20-15(24)2)21-22-19(25)17-4-8-23(9-5-17)12-16-6-11-26-14-16/h6-7,10-11,14,17H,3-5,8-9,12-13H2,1-2H3
• InChIKey: OLAAPFTUEDUVLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2610064
• LogD (pH = 7.4): 0.2731861
• Log P: 1.6153241
• 摩尔折射率: 106.9915 cm^3
• 极化性: 39.814663 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.32
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6