2-methyl-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 852284
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n12c(=O)c(C(=O)N3CCC(CC3)Oc3ccc(cc3)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C20H22N4O3/c1-13-3-5-15(6-4-13)27-16-7-9-23(10-8-16)19(25)17-12-21-18-11-14(2)22-24(18)20(17)26/h3-6,11-12,16,21H,7-10H2,1-2H3
• InChIKey: NLQPLXDENZDDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[4-(4-methylphenoxy)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.883697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.63022
• LogD (pH = 7.4): 1.6300864
• Log P: 1.630222
• 摩尔折射率: 102.1337 cm^3
• 极化性: 38.227333 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.92
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3