1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 462662
• 分子式: C29H34N6OS
• 平均质量: 514.68486
• 单一同位素质量: 514.25148074
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(nn(c2)c2ccccc2)c2ccccc2)CC1)C
• Canonical SMILES: Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H34N6OS/c1-33-28(30-31-29(33)37-21-26-13-8-18-36-26)23-14-16-34(17-15-23)19-24-20-35(25-11-6-3-7-12-25)32-27(24)22-9-4-2-5-10-22/h2-7,9-12,20,23,26H,8,13-19,21H2,1H3
• InChIKey: GTARKFYAOJRJNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[(1,3-diphenylpyrazol-4-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9661406
• LogD (pH = 7.4): 3.6476364
• Log P: 5.042429
• 摩尔折射率: 152.7213 cm^3
• 极化性: 59.689556 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.59
• LOG S: -7.54
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8