1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-phenylpiperazine

• ChemBase编号: 469724
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12n(nc(c1)C(=O)N1CC(NCC1)c1ccccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-13-10-14(2)24-18(21-13)11-16(22-24)19(25)23-9-8-20-17(12-23)15-6-4-3-5-7-15/h3-7,10-11,17,20H,8-9,12H2,1-2H3
• InChIKey: XHELTKBREJCBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-phenylpiperazine
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-phenylpiperazine
• 别名: 5,7-dimethyl-2-[(3-phenylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20985772
• LogD (pH = 7.4): 1.6997226
• Log P: 1.9160587
• 摩尔折射率: 107.0528 cm^3
• 极化性: 36.51039 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 0.49
• LOG S: -2.06
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 2