4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[3-(methylsulfanyl)propyl]piperidine

• ChemBase编号: 568284
• 分子式: C17H28N6S
• 平均质量: 348.50942
• 单一同位素质量: 348.20961593
• SMILES: n1(c(nnc1C1CCN(CC1)CCCSC)Cn1c(ncc1)C)C
• Canonical SMILES: CSCCCN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H28N6S/c1-14-18-7-11-23(14)13-16-19-20-17(21(16)2)15-5-9-22(10-6-15)8-4-12-24-3/h7,11,15H,4-6,8-10,12-13H2,1-3H3
• InChIKey: CKDWFHMJTREYOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4746366
• LogD (pH = 7.4): -1.1296753
• Log P: 0.7618374
• 摩尔折射率: 102.3618 cm^3
• 极化性: 38.312057 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.72
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7