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

• ChemBase编号: 453800
• 分子式: C20H21ClN6O
• 平均质量: 396.87334
• 单一同位素质量: 396.146537
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H21ClN6O/c1-13-15-7-3-5-9-17(15)24-19(23-13)10-22-20(28)18-12-27(26-25-18)11-14-6-2-4-8-16(14)21/h2,4,6,8,12H,3,5,7,9-11H2,1H3,(H,22,28)
• InChIKey: YXHIVYUMDNGEQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.473328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2686167
• LogD (pH = 7.4): 3.268718
• Log P: 3.2687533
• 摩尔折射率: 118.7764 cm^3
• 极化性: 40.25571 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.85
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5