N-(3-hydroxy-3-phenylpropyl)-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 607234
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12n(c(cc(n1)C(=O)N(CCC(c1ccccc1)O)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)CCC(c1ccccc1)O
• InChI: InChI=1S/C19H23N5O2/c1-13(2)16-11-15(22-19-20-12-21-24(16)19)18(26)23(3)10-9-17(25)14-7-5-4-6-8-14/h4-8,11-13,17,25H,9-10H2,1-3H3
• InChIKey: YANGLKDFWUAEOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1375492
• LogD (pH = 7.4): 2.1375496
• Log P: 2.1375499
• 摩尔折射率: 111.6905 cm^3
• 极化性: 37.39216 Å^3
• 极化表面积: 83.62 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6