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

• ChemBase编号: 510559
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C18H21N5O/c1-14-3-2-7-19-18(14)23-11-9-22(10-12-23)13-15-4-5-17(24-15)16-6-8-20-21-16/h2-8H,9-13H2,1H3,(H,20,21)
• InChIKey: PQOCXEYNPJACPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.16
• LOG S: -2.4
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 95.0671 cm^3
• 极化性: 36.57244 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.207279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3719827
• LogD (pH = 7.4): 2.5408764
• Log P: 2.8605964