1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 864356
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: C1(=C(C1C(=O)N1CCN(CCn2ncnc2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(C1C(=C1C)c1ccccc1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H23N5O/c1-15-17(16-5-3-2-4-6-16)18(15)19(25)23-10-7-22(8-11-23)9-12-24-14-20-13-21-24/h2-6,13-14,18H,7-12H2,1H3
• InChIKey: MVDKDUTZBCGSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(2-methyl-3-phenyl-2-cyclopropen-1-yl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08443144
• LogD (pH = 7.4): 0.929251
• Log P: 0.9843791
• 摩尔折射率: 109.6507 cm^3
• 极化性: 37.131992 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.72
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5