2-(3-cyclopentyl-5-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase编号: 788579
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c2c3n(nc2C)c(cc(n3)C)C)n(nc(n1)C1CCCC1)c1ncccc1
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)c1nc(nn1c1ccccn1)C1CCCC1
• InChI: InChI=1S/C21H23N7/c1-13-12-14(2)27-20(23-13)18(15(3)25-27)21-24-19(16-8-4-5-9-16)26-28(21)17-10-6-7-11-22-17/h6-7,10-12,16H,4-5,8-9H2,1-3H3
• InChIKey: JQBFNPLYRUKAHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopentyl-5-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 2-(3-cyclopentyl-5-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1,2,4-triazol-1-yl)pyridine
• 别名: 3-(3-cyclopentyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1657486
• LogD (pH = 7.4): 4.1658745
• Log P: 4.165876
• 摩尔折射率: 130.1259 cm^3
• 极化性: 40.988716 Å^3
• 极化表面积: 73.79 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.26
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 3