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

• ChemBase编号: 398173
• 分子式: C21H23FN6O
• 平均质量: 394.4453232
• 单一同位素质量: 394.19173761
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H23FN6O/c1-14-17-4-2-3-5-18(17)25-20(24-14)10-11-23-21(29)19-13-28(27-26-19)12-15-6-8-16(22)9-7-15/h6-9,13H,2-5,10-12H2,1H3,(H,23,29)
• InChIKey: ZWISYSAPZIETGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.717146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0419748
• LogD (pH = 7.4): 3.0422928
• Log P: 3.0423162
• 摩尔折射率: 118.8874 cm^3
• 极化性: 39.89475 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: 2.34
• LOG S: -6.51
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6