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

• ChemBase编号: 625937
• 分子式: C21H23ClN6O
• 平均质量: 410.89992
• 单一同位素质量: 410.16218707
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H23ClN6O/c1-14-16-7-3-5-9-18(16)25-20(24-14)10-11-23-21(29)19-13-28(27-26-19)12-15-6-2-4-8-17(15)22/h2,4,6,8,13H,3,5,7,9-12H2,1H3,(H,23,29)
• InChIKey: OQMZATXQFUVSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)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-[(2-chlorophenyl)methyl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-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: 11.717057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4591925
• LogD (pH = 7.4): 3.4595103
• Log P: 3.4595337
• 摩尔折射率: 123.4758 cm^3
• 极化性: 42.09112 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: 2.91
• LOG S: -6.42
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6