1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-(2-methylphenoxy)piperidine

• ChemBase编号: 560292
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CCC(Oc2c(C)cccc2)CC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-14-6-4-5-7-19(14)27-17-8-10-24(11-9-17)21(26)18-13-16(3)25-20(22-18)12-15(2)23-25/h4-7,12-13,17H,8-11H2,1-3H3
• InChIKey: UCOKYWCVODNDJD-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-(2-methylphenoxy)piperidine
• IUPAC传统名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-(2-methylphenoxy)piperidine
• 别名: 2,7-dimethyl-5-{[4-(2-methylphenoxy)-1-piperidinyl]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): 2.8331907
• LogD (pH = 7.4): 2.8333771
• Log P: 2.8333795
• 摩尔折射率: 115.04 cm^3
• 极化性: 39.271175 Å^3
• 极化表面积: 59.73 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: 2.51
• LOG S: -4.0
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3