N-[(1-phenylcyclopentyl)methyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 659169
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c29-23(25-19-24(15-7-8-16-24)21-13-5-2-6-14-21)22-18-28(27-26-22)17-9-12-20-10-3-1-4-11-20/h1-6,10-11,13-14,18H,7-9,12,15-17,19H2,(H,25,29)
• InChIKey: JHEZBGCZHUJBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenylcyclopentyl)methyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-phenylcyclopentyl)methyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-phenylcyclopentyl)methyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.720944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.119619
• LogD (pH = 7.4): 5.119601
• Log P: 5.1196194
• 摩尔折射率: 126.5272 cm^3
• 极化性: 43.98342 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -6.79
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8