3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 853710
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(Cc2cnccc2)CC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccnc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H25N5O/c1-14-15(2)20-21-17(14)5-6-18(24)23-10-8-22(9-11-23)13-16-4-3-7-19-12-16/h3-4,7,12H,5-6,8-11,13H2,1-2H3,(H,20,21)
• InChIKey: HHXLPLZDCIICGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.041397084
• LogD (pH = 7.4): 0.8962361
• Log P: 0.94097525
• 摩尔折射率: 95.5425 cm^3
• 极化性: 36.09219 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.91
• LOG S: -1.06
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5