N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 593759
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H25N5O2/c1-17(2,3)16-19-9-10-12(7-18(4,5)8-13(10)21-16)20-15(25)11-6-14(24)23-22-11/h6,9,12H,7-8H2,1-5H3,(H,20,25)(H2,22,23,24)
• InChIKey: IMGRQDWMWHMSQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.958188
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5274994
• LogD (pH = 7.4): 0.7933118
• Log P: 2.118588
• 摩尔折射率: 106.0512 cm^3
• 极化性: 36.04012 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.27
• LOG S: -2.79
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 3