1-(naphthalen-1-ylmethyl)-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 334882
• 分子式: C25H23N7O
• 平均质量: 437.49642
• 单一同位素质量: 437.19640839
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NC(c1ccccc1)CCn1ncnc1
• InChI: InChI=1S/C25H23N7O/c33-25(28-23(20-8-2-1-3-9-20)13-14-31-18-26-17-27-31)24-16-32(30-29-24)15-21-11-6-10-19-7-4-5-12-22(19)21/h1-12,16-18,23H,13-15H2,(H,28,33)
• InChIKey: OOYLENJFFLPPCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.809285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5813627
• LogD (pH = 7.4): 3.5815897
• Log P: 3.5816078
• 摩尔折射率: 149.299 cm^3
• 极化性: 48.5969 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.45
• LOG S: -6.07
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 8