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

• ChemBase编号: 767722
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H25N5O/c1-15-4-3-7-19-17(15)14-22-8-10-23(11-9-22)18(24)6-2-5-16-12-20-21-13-16/h3-4,7,12-13H,2,5-6,8-11,14H2,1H3,(H,20,21)
• InChIKey: AMNSOAJNGQSJNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82172036
• LogD (pH = 7.4): 1.3787873
• Log P: 1.3935385
• 摩尔折射率: 94.8954 cm^3
• 极化性: 36.17258 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.01
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6