N-[5-(morpholin-4-yl)pentyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 379479
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCCCCN1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCCCCN1CCOCC1
• InChI: InChI=1S/C23H29N5O2/c29-23(24-11-4-1-5-12-27-13-15-30-16-14-27)22-18-28(26-25-22)17-20-9-6-8-19-7-2-3-10-21(19)20/h2-3,6-10,18H,1,4-5,11-17H2,(H,24,29)
• InChIKey: UAMLMMGEXPYXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(morpholin-4-yl)pentyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[5-(morpholin-4-yl)pentyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[5-(4-morpholinyl)pentyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7229805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81286365
• LogD (pH = 7.4): 2.5246027
• Log P: 3.0163817
• 摩尔折射率: 129.1889 cm^3
• 极化性: 46.024082 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.11
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9