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

• ChemBase编号: 575652
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(nnn(c1)CC1CCN(Cc2cn(nc2)C)CC1)c1cscc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)Cn1nnc(c1)c1cscc1
• InChI: InChI=1S/C17H22N6S/c1-21-9-15(8-18-21)10-22-5-2-14(3-6-22)11-23-12-17(19-20-23)16-4-7-24-13-16/h4,7-9,12-14H,2-3,5-6,10-11H2,1H3
• InChIKey: YPIILOFDWPOHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25361064
• LogD (pH = 7.4): 1.5175605
• Log P: 2.4734876
• 摩尔折射率: 118.9735 cm^3
• 极化性: 37.642464 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: 1.84
• LOG S: -2.26
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5