N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase编号: 608047
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-16(6-8-22-9-7-17(25)21-18(22)26)19-10-15-11-20-23(13-15)12-14-4-2-1-3-5-14/h1-5,7,9,11,13H,6,8,10,12H2,(H,19,24)(H,21,25,26)
• InChIKey: XPJJSNXQLVESQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.76203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37682953
• LogD (pH = 7.4): 0.37505868
• Log P: 0.37692085
• 摩尔折射率: 106.4975 cm^3
• 极化性: 35.916504 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.4
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 7