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

• ChemBase编号: 575838
• 分子式: C18H30N6S
• 平均质量: 362.536
• 单一同位素质量: 362.22526599
• SMILES: n1(c(nnc1C1CCN(CC1)CCSC(C)C)Cn1c(ncc1)C)C
• Canonical SMILES: CC(SCCN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)C
• InChI: InChI=1S/C18H30N6S/c1-14(2)25-12-11-23-8-5-16(6-9-23)18-21-20-17(22(18)4)13-24-10-7-19-15(24)3/h7,10,14,16H,5-6,8-9,11-13H2,1-4H3
• InChIKey: BEJYSFWQCRDYCU-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-[2-(propan-2-ylsulfanyl)ethyl]piperidine
• IUPAC传统名: 1-[2-(isopropylsulfanyl)ethyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[2-(isopropylthio)ethyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9971156
• LogD (pH = 7.4): -0.5490813
• Log P: 1.1117973
• 摩尔折射率: 106.9162 cm^3
• 极化性: 40.155003 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: 1.77
• LOG S: -2.35
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7