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

• ChemBase编号: 319799
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H24N4O2/c26-20(22-15-21(27)11-4-1-5-12-21)19-14-25(24-23-19)13-17-9-6-8-16-7-2-3-10-18(16)17/h2-3,6-10,14,27H,1,4-5,11-13,15H2,(H,22,26)
• InChIKey: QCBUTVNKSPZQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.684988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2272835
• LogD (pH = 7.4): 3.227264
• Log P: 3.2272837
• 摩尔折射率: 115.1804 cm^3
• 极化性: 40.738285 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.85
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5