N-(4-phenylbutan-2-yl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 650713
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12n(c(cc(n1)C(=O)NC(CCc1ccccc1)C)C(C)C)ncn2
• Canonical SMILES: CC(NC(=O)c1cc(C(C)C)n2c(n1)ncn2)CCc1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-13(2)17-11-16(23-19-20-12-21-24(17)19)18(25)22-14(3)9-10-15-7-5-4-6-8-15/h4-8,11-14H,9-10H2,1-3H3,(H,22,25)
• InChIKey: RHPFRBOVGWAESP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.030764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6340532
• LogD (pH = 7.4): 3.6340537
• Log P: 3.634054
• 摩尔折射率: 109.7407 cm^3
• 极化性: 36.7642 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.95
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 6