1-[4-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 405484
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1csc(c1)C(=O)C)Cn1cncn1
• InChI: InChI=1S/C18H23N7OS/c1-13(26)16-7-14(10-27-16)8-24-5-3-15(4-6-24)18-22-21-17(23(18)2)9-25-12-19-11-20-25/h7,10-12,15H,3-6,8-9H2,1-2H3
• InChIKey: JYQRQFKGIKLSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2808976
• LogD (pH = 7.4): 0.23273079
• Log P: 0.46167275
• 摩尔折射率: 118.2151 cm^3
• 极化性: 39.12268 Å^3
• 极化表面积: 81.73 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: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.12
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6