1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 571426
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CCN(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C21H25N5O/c1-15-5-4-6-18(11-15)14-24-7-9-25(10-8-24)21(27)19-13-17(3)26-20(22-19)12-16(2)23-26/h4-6,11-13H,7-10,14H2,1-3H3
• InChIKey: FMJSRWUANSDMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-[(3-methylphenyl)methyl]piperazine
• 别名: 2,7-dimethyl-5-{[4-(3-methylbenzyl)piperazin-1-yl]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): 1.4193105
• LogD (pH = 7.4): 2.6522937
• Log P: 2.752761
• 摩尔折射率: 117.7185 cm^3
• 极化性: 40.112988 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 3.34
• LOG S: -4.7
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3