4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide

• ChemBase编号: 354307
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC2CN(c3ncccn3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C22H26N6O/c1-16-13-17(2)28(26-16)14-18-6-8-19(9-7-18)21(29)25-20-5-3-12-27(15-20)22-23-10-4-11-24-22/h4,6-11,13,20H,3,5,12,14-15H2,1-2H3,(H,25,29)
• InChIKey: CZZVSEMRRYJEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(2-pyrimidinyl)-3-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.133164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6564925
• LogD (pH = 7.4): 2.6613693
• Log P: 2.6614318
• 摩尔折射率: 125.6294 cm^3
• 极化性: 42.270393 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -6.68
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5