3-acetyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 535996
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-12(26)17-10-18(25-24-17)20(27)23-16-9-5-8-15-14(16)11-21-19(22-15)13-6-3-2-4-7-13/h2-4,6-7,10-11,16H,5,8-9H2,1H3,(H,23,27)(H,24,25)
• InChIKey: KOUDVLUYRVDYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8587723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0391116
• LogD (pH = 7.4): 1.9158062
• Log P: 2.041183
• 摩尔折射率: 112.0748 cm^3
• 极化性: 38.361694 Å^3
• 极化表面积: 100.63 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: 2
• Log P: 0.84
• LOG S: -2.55
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4