1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 546244
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)Cc1ncccc1C)n1cccn1
• InChI: InChI=1S/C18H25N5O/c1-3-17(23-9-5-8-20-23)18(24)22-12-10-21(11-13-22)14-16-15(2)6-4-7-19-16/h4-9,17H,3,10-14H2,1-2H3
• InChIKey: LVCLEOZVIZFOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 1-[(3-methylpyridin-2-yl)methyl]-4-[2-(1H-pyrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0826119
• LogD (pH = 7.4): 1.5487539
• Log P: 1.5595989
• 摩尔折射率: 104.7043 cm^3
• 极化性: 36.17323 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.09
• LOG S: -1.22
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5