N-[(3-ethenylphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 410817
• 分子式: C17H21N3
• 平均质量: 267.36874
• 单一同位素质量: 267.17354769
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H21N3/c1-3-14-5-4-6-15(9-14)12-20(17-7-8-17)13-16-10-18-19(2)11-16/h3-6,9-11,17H,1,7-8,12-13H2,2H3
• InChIKey: UAOMXTHCMFYLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethenylphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(3-ethenylphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(3-vinylbenzyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8614217
• LogD (pH = 7.4): 2.6176386
• Log P: 3.2692423
• 摩尔折射率: 95.0142 cm^3
• 极化性: 32.04481 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.4
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6