4-(1H-pyrazol-3-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 587723
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(sc(cc1)CN1CCC(c2n[nH]cc2)CC1)c1n[nH]cc1
• Canonical SMILES: c1[nH]nc(c1)C1CCN(CC1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C16H19N5S/c1-2-16(15-4-8-18-20-15)22-13(1)11-21-9-5-12(6-10-21)14-3-7-17-19-14/h1-4,7-8,12H,5-6,9-11H2,(H,17,19)(H,18,20)
• InChIKey: IPMONGNMSHMPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-3-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 4-(1H-pyrazol-3-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine
• 别名: 4-(1H-pyrazol-3-yl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.311398
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22153999
• LogD (pH = 7.4): 1.4538518
• Log P: 2.866746
• 摩尔折射率: 89.8014 cm^3
• 极化性: 34.92163 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -1.99
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4