5-(2-fluorophenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 544488
• 分子式: C19H18FN7
• 平均质量: 363.3915232
• 单一同位素质量: 363.16077183
• SMILES: n12c(nc(cc1NCc1n3c(nn1)CCCC3)c1c(F)cccc1)ccn2
• Canonical SMILES: Fc1ccccc1c1cc(NCc2nnc3n2CCCC3)n2c(n1)ccn2
• InChI: InChI=1S/C19H18FN7/c20-14-6-2-1-5-13(14)15-11-18(27-16(23-15)8-9-22-27)21-12-19-25-24-17-7-3-4-10-26(17)19/h1-2,5-6,8-9,11,21H,3-4,7,10,12H2
• InChIKey: UEZJKJAVEWIEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(2-fluorophenyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1274307
• LogD (pH = 7.4): 2.1278443
• Log P: 2.1278496
• 摩尔折射率: 112.1456 cm^3
• 极化性: 37.984474 Å^3
• 极化表面积: 72.93 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4