N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 318972
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1nn(c(c1CN(C1CC1)Cc1[nH]cnc1C)C)C
• InChI: InChI=1S/C15H23N5/c1-10-14(12(3)19(4)18-10)7-20(13-5-6-13)8-15-11(2)16-9-17-15/h9,13H,5-8H2,1-4H3,(H,16,17)
• InChIKey: IEMYWNZNRBYNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(5-methyl-3H-imidazol-4-yl)methyl]-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 14.055173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9554395
• LogD (pH = 7.4): 0.56457347
• Log P: 0.79637307
• 摩尔折射率: 92.4929 cm^3
• 极化性: 30.59328 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 0.7
• LOG S: -0.78
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5