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

• ChemBase编号: 790740
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1([nH]nnc1)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2[nH]nnc2)nc2c1CCCC2
• InChI: InChI=1S/C14H18N6O/c1-9-10-4-2-3-5-11(10)18-13(17-9)6-7-15-14(21)12-8-16-20-19-12/h8H,2-7H2,1H3,(H,15,21)(H,16,19,20)
• InChIKey: DJYXMBMKRMRANP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1620517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53917193
• LogD (pH = 7.4): -0.46785507
• Log P: 0.6224321
• 摩尔折射率: 79.0919 cm^3
• 极化性: 28.885315 Å^3
• 极化表面积: 96.45 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: 1.06
• LOG S: -2.19
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4