6-{1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-2-phenyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 751295
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: c1(nn(cc1Cl)C)CN1CCC(c2nc([nH]c(=O)c2)c2ccccc2)CC1
• Canonical SMILES: Cn1cc(c(n1)CN1CCC(CC1)c1cc(=O)[nH]c(n1)c1ccccc1)Cl
• InChI: InChI=1S/C20H22ClN5O/c1-25-12-16(21)18(24-25)13-26-9-7-14(8-10-26)17-11-19(27)23-20(22-17)15-5-3-2-4-6-15/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,23,27)
• InChIKey: DSSSNRFJLQBOGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-2-phenyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-4-yl}-2-phenyl-3H-pyrimidin-4-one
• 别名: 6-{1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-2-phenylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.072752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1388049
• LogD (pH = 7.4): 2.3972645
• Log P: 2.515612
• 摩尔折射率: 119.1584 cm^3
• 极化性: 40.561172 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.95
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4