2-[2-(1H-pyrazol-1-yl)ethyl]-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 542356
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c1(sc(cc1)CN1C(CCn2nccc2)CCCC1)c1n[nH]cc1
• Canonical SMILES: C1CCN(C(C1)CCn1cccn1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H23N5S/c1-2-11-22(15(4-1)8-13-23-12-3-9-20-23)14-16-5-6-18(24-16)17-7-10-19-21-17/h3,5-7,9-10,12,15H,1-2,4,8,11,13-14H2,(H,19,21)
• InChIKey: POTAMZRJBLAKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 2-[2-(pyrazol-1-yl)ethyl]-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine
• 别名: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.38121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.014627575
• LogD (pH = 7.4): 1.4000733
• Log P: 3.3611636
• 摩尔折射率: 109.3963 cm^3
• 极化性: 38.60891 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.06
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6