N,2-dimethyl-3-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}cycloprop-2-ene-1-carboxamide

• ChemBase编号: 724894
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C1(=C(C1C(=O)N(Cc1n(cnn1)C(C)C)C)C)c1ccccc1
• Canonical SMILES: O=C(C1C(=C1C)c1ccccc1)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C18H22N4O/c1-12(2)22-11-19-20-15(22)10-21(4)18(23)17-13(3)16(17)14-8-6-5-7-9-14/h5-9,11-12,17H,10H2,1-4H3
• InChIKey: IYLFLLLRCDEKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-3-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}cycloprop-2-ene-1-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-3-phenylcycloprop-2-ene-1-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-3-phenyl-2-cyclopropene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3098629
• LogD (pH = 7.4): 1.3099737
• Log P: 1.3099751
• 摩尔折射率: 92.6088 cm^3
• 极化性: 34.498592 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.1
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5