1-methyl-4-{2-[4-(1H-pyrazol-5-yl)phenyl]pyridine-4-carbonyl}piperazine

• ChemBase编号: 609929
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(ncc1)c1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C20H21N5O/c1-24-10-12-25(13-11-24)20(26)17-6-8-21-19(14-17)16-4-2-15(3-5-16)18-7-9-22-23-18/h2-9,14H,10-13H2,1H3,(H,22,23)
• InChIKey: MYJCKLKIOXJDFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[4-(1H-pyrazol-5-yl)phenyl]pyridine-4-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-[4-(2H-pyrazol-3-yl)phenyl]pyridine-4-carbonyl}piperazine
• 别名: 1-methyl-4-{2-[4-(1H-pyrazol-5-yl)phenyl]isonicotinoyl}piperazine

理论计算性质

JChem

• Acid pKa: 11.935771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5176887
• LogD (pH = 7.4): 1.7143888
• Log P: 1.8051716
• 摩尔折射率: 102.2883 cm^3
• 极化性: 41.0182 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.5
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3