1-[(4-chlorophenyl)methyl]-N-(oxan-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 355210
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCC1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccc(cc1)Cl)NCC1CCOCC1
• InChI: InChI=1S/C16H19ClN4O2/c17-14-3-1-13(2-4-14)10-21-11-15(19-20-21)16(22)18-9-12-5-7-23-8-6-12/h1-4,11-12H,5-10H2,(H,18,22)
• InChIKey: JYMHLGKQPKAPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-(oxan-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-(oxan-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.719317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.230701
• LogD (pH = 7.4): 2.2306828
• Log P: 2.2307014
• 摩尔折射率: 99.6324 cm^3
• 极化性: 33.39115 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.4
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5