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

• ChemBase编号: 759282
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(C(=O)NC2c3c(nc(nc3)c3ccccc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-24-17(10-11-21-24)19(25)23-16-9-5-8-15-14(16)12-20-18(22-15)13-6-3-2-4-7-13/h2-4,6-7,10-12,16H,5,8-9H2,1H3,(H,23,25)
• InChIKey: AZTWRCNADDCXQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.218002
• LogD (pH = 7.4): 2.2182417
• Log P: 2.2182448
• 摩尔折射率: 117.26 cm^3
• 极化性: 36.370644 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.13
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3