1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 671064
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-16-13-23-21-20(14-24-27(21)15-16)22(28)26-10-8-25(9-11-26)19-7-6-17-4-2-3-5-18(17)12-19/h2-5,13-15,19H,6-12H2,1H3
• InChIKey: DYFLXKJZUQDKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 6-methyl-3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7786119
• LogD (pH = 7.4): 2.4542482
• Log P: 2.8688645
• 摩尔折射率: 120.6851 cm^3
• 极化性: 41.232273 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.54
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2