1-methyl-4-{2-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]pyridine-4-carbonyl}piperazine

• ChemBase编号: 748068
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c(ccn1C)c1cc(c2cc(C(=O)N3CCN(CC3)C)ccn2)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C21H23N5O/c1-24-10-12-26(13-11-24)21(27)18-6-8-22-20(15-18)17-5-3-4-16(14-17)19-7-9-25(2)23-19/h3-9,14-15H,10-13H2,1-2H3
• InChIKey: MISYTZZFALPARJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1075243
• LogD (pH = 7.4): 2.3039787
• Log P: 2.3946967
• 摩尔折射率: 117.2548 cm^3
• 极化性: 42.789196 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.54
• LOG S: -4.01
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3