1-(1-methyl-1H-pyrrol-2-yl)-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethane-1,2-dione

• ChemBase编号: 555038
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1)c1n(ccc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C22H24N4O2/c1-15-7-9-16(10-8-15)18-13-23-24-20(18)17-5-3-12-26(14-17)22(28)21(27)19-6-4-11-25(19)2/h4,6-11,13,17H,3,5,12,14H2,1-2H3,(H,23,24)
• InChIKey: BXGDTPXZFOTADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethane-1,2-dione
• IUPAC传统名: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9740162
• LogD (pH = 7.4): 2.9740815
• Log P: 2.9740825
• 摩尔折射率: 109.9104 cm^3
• 极化性: 42.336666 Å^3
• 极化表面积: 70.99 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.71
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4