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

• ChemBase编号: 817806
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1(c(nnc1C1CCN(C(=O)CCSC)CC1)Cn1cncc1)C
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H24N6OS/c1-20-14(11-21-9-6-17-12-21)18-19-16(20)13-3-7-22(8-4-13)15(23)5-10-24-2/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3
• InChIKey: XBHOLPNMFHWZRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6099051
• LogD (pH = 7.4): -0.1451355
• Log P: -0.084426
• 摩尔折射率: 97.4362 cm^3
• 极化性: 36.33532 Å^3
• 极化表面积: 68.84 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: 0.22
• LOG S: -3.24
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6