4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 419956
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(n(c(nn1)C1CCN(Cc2cscc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cscc1)Cn1cccn1
• InChI: InChI=1S/C17H22N6S/c1-21-16(12-23-7-2-6-18-23)19-20-17(21)15-3-8-22(9-4-15)11-14-5-10-24-13-14/h2,5-7,10,13,15H,3-4,8-9,11-12H2,1H3
• InChIKey: DNVUDHYXSRDEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• 别名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4117482
• LogD (pH = 7.4): 0.34123412
• Log P: 1.4581054
• 摩尔折射率: 108.8541 cm^3
• 极化性: 36.208588 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.92
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5