N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 628423
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c12n(c(cc(n1)C(=O)NC(c1cc(c(cc1)OC)F)C)C(C)C)ncn2
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)c1cc(C(C)C)n2c(n1)ncn2)C
• InChI: InChI=1S/C18H20FN5O2/c1-10(2)15-8-14(23-18-20-9-21-24(15)18)17(25)22-11(3)12-5-6-16(26-4)13(19)7-12/h5-11H,1-4H3,(H,22,25)
• InChIKey: WHLIQHQRFJTQOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.996656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.885854
• LogD (pH = 7.4): 2.8858545
• Log P: 2.8858547
• 摩尔折射率: 107.0643 cm^3
• 极化性: 35.327316 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5