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

• ChemBase编号: 357193
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(Cc2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C17H22N6S/c1-2-22-11-14(9-18-22)10-21-6-3-16(4-7-21)23-12-17(19-20-23)15-5-8-24-13-15/h5,8-9,11-13,16H,2-4,6-7,10H2,1H3
• InChIKey: VHMKBABFEDJTCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20433
• LogD (pH = 7.4): 1.5683864
• Log P: 2.369695
• 摩尔折射率: 118.9041 cm^3
• 极化性: 37.642197 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: 1.75
• LOG S: -2.18
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5