N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 373157
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H32N4O2/c30-10-9-28(18-25-14-20-11-21(15-25)13-22(12-20)16-25)24(31)23-17-29(27-26-23)8-4-7-19-5-2-1-3-6-19/h1-7,17,20-22,30H,8-16,18H2/b7-4+
• InChIKey: XSEGGGJTENMRMY-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(1-adamantylmethyl)-N-(2-hydroxyethyl)-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.774249
• LogD (pH = 7.4): 3.774249
• Log P: 3.774249
• 摩尔折射率: 133.2262 cm^3
• 极化性: 46.42653 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.05
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8