N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 321997
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: C1(C(C1)(C)C)(CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(N(CC1(CC1(C)C)c1ccccc1)C)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-24(2)18-25(24,21-14-8-5-9-15-21)19-28(3)23(30)22-17-29(27-26-22)16-10-13-20-11-6-4-7-12-20/h4-15,17H,16,18-19H2,1-3H3/b13-10+
• InChIKey: MWUMXBDOQXLORG-JLHYYAGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9179096
• LogD (pH = 7.4): 4.91791
• Log P: 4.91791
• 摩尔折射率: 132.2082 cm^3
• 极化性: 45.82133 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.87
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7