1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(3-fluoro-4-methoxybenzoyl)piperidine

• ChemBase编号: 316040
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: c12n(nc(c1)C(=O)N1CC(C(=O)c3cc(c(cc3)OC)F)CCC1)c(cc(n2)C)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C22H23FN4O3/c1-13-9-14(2)27-20(24-13)11-18(25-27)22(29)26-8-4-5-16(12-26)21(28)15-6-7-19(30-3)17(23)10-15/h6-7,9-11,16H,4-5,8,12H2,1-3H3
• InChIKey: LPCQBQZRCWZAQM-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-(3-fluoro-4-methoxybenzoyl)piperidine
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(3-fluoro-4-methoxybenzoyl)piperidine
• 别名: {1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-piperidinyl}(3-fluoro-4-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.349255
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6360304
• LogD (pH = 7.4): 2.6360347
• Log P: 2.6360347
• 摩尔折射率: 120.7392 cm^3
• 极化性: 40.967194 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.71
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3