N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 455935
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H24N6O/c1-16-18-11-5-6-12-19(18)25-21(24-16)14-23-22(29)20-15-28(27-26-20)13-7-10-17-8-3-2-4-9-17/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,23,29)/b10-7+
• InChIKey: XUAVHPHAAKORQU-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.474441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4118683
• LogD (pH = 7.4): 3.41197
• Log P: 3.4120052
• 摩尔折射率: 124.2902 cm^3
• 极化性: 41.944687 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.57
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6