4-({1-[2-(1H-imidazol-5-yl)ethyl]-5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 387897
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c1(nc(nn1CCc1[nH]cnc1)CC1CCN(CC1)C)c1sc(cc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1ccc(s1)C)CCc1cnc[nH]1
• InChI: InChI=1S/C19H26N6S/c1-14-3-4-17(26-14)19-22-18(11-15-5-8-24(2)9-6-15)23-25(19)10-7-16-12-20-13-21-16/h3-4,12-13,15H,5-11H2,1-2H3,(H,20,21)
• InChIKey: BGTIZZMVIFGSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[2-(1H-imidazol-5-yl)ethyl]-5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• IUPAC传统名: 4-({1-[2-(3H-imidazol-4-yl)ethyl]-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• 别名: 4-{[1-[2-(1H-imidazol-5-yl)ethyl]-5-(5-methyl-2-thienyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• Acid pKa: 13.432429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2630788
• LogD (pH = 7.4): 0.949712
• Log P: 2.6539617
• 摩尔折射率: 128.4194 cm^3
• 极化性: 40.493282 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 2.58
• LOG S: -3.1
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6