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

• ChemBase编号: 753327
• 分子式: C25H40N6OS
• 平均质量: 472.6897
• 单一同位素质量: 472.29843093
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2c(n(nc2)C)C)CC1)CC1OCCC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCC1CCCCC1
• InChI: InChI=1S/C25H40N6OS/c1-19-22(15-26-29(19)2)16-30-12-10-21(11-13-30)24-27-28-25(31(24)17-23-9-6-14-32-23)33-18-20-7-4-3-5-8-20/h15,20-21,23H,3-14,16-18H2,1-2H3
• InChIKey: VPYWOKQJMWGPLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1382582
• LogD (pH = 7.4): 2.9118087
• Log P: 3.8211467
• 摩尔折射率: 149.2395 cm^3
• 极化性: 52.27952 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.75
• LOG S: -6.57
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8