N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 576001
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)NCc1nc([nH]c(=O)c1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C16H15N5O2/c1-10-18-12(7-15(22)19-10)9-17-16(23)14-8-13(20-21-14)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: BVXDCDWRQBACNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.034446
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.46933454
• LogD (pH = 7.4): 0.46022013
• Log P: 0.46947885
• 摩尔折射率: 86.8134 cm^3
• 极化性: 32.93937 Å^3
• 极化表面积: 99.24 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: 4
• 质子供体: 3
• Log P: 1.3
• LOG S: -2.57
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4