7-methyl-6-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase编号: 405579
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)[nH]c(=O)c2)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H26N4O2/c1-15-6-3-4-8-18(15)10-9-17-7-5-11-25(14-17)22(28)19-13-23-20-12-21(27)24-26(20)16(19)2/h3-4,6,8,12-13,17H,5,7,9-11,14H2,1-2H3,(H,24,27)
• InChIKey: UBKQJJOOSMVDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-6-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC传统名: 7-methyl-6-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazolo[1,5-a]pyrimidin-2-one
• 别名: 7-methyl-6-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.798474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5907521
• LogD (pH = 7.4): 2.576538
• Log P: 2.5915852
• 摩尔折射率: 120.4376 cm^3
• 极化性: 41.251747 Å^3
• 极化表面积: 65.01 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: 3.17
• LOG S: -4.67
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4