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

• ChemBase编号: 792473
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(sc(cc1)CN1CCN(Cc2ncccc2C)CC1)c1n[nH]cc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C19H23N5S/c1-15-3-2-7-20-18(15)14-24-11-9-23(10-12-24)13-16-4-5-19(25-16)17-6-8-21-22-17/h2-8H,9-14H2,1H3,(H,21,22)
• InChIKey: JHHHYFBMIVWZEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83611584
• LogD (pH = 7.4): 2.5909913
• Log P: 3.1103032
• 摩尔折射率: 102.7511 cm^3
• 极化性: 40.6012 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.25
• LOG S: -0.54
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5