2-cyclopropyl-5-[3-(oxolan-3-yl)-1-phenyl-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 475732
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(nc(nn1c1ccccc1)C1COCC1)c1c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: O=c1[nH]c(ncc1c1nc(nn1c1ccccc1)C1COCC1)C1CC1
• InChI: InChI=1S/C19H19N5O2/c25-19-15(10-20-16(22-19)12-6-7-12)18-21-17(13-8-9-26-11-13)23-24(18)14-4-2-1-3-5-14/h1-5,10,12-13H,6-9,11H2,(H,20,22,25)
• InChIKey: NBJOWDZCKGBKKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-(oxolan-3-yl)-1-phenyl-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[5-(oxolan-3-yl)-2-phenyl-1,2,4-triazol-3-yl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-[1-phenyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.000483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.590871
• LogD (pH = 7.4): 2.5811732
• Log P: 2.590998
• 摩尔折射率: 96.8341 cm^3
• 极化性: 36.97789 Å^3
• 极化表面积: 81.4 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.86
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4