[(4-methyl-1H-imidazol-5-yl)methyl](propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 698961
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(nc[nH]1)C)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C15H25N5/c1-10(2)20(8-15-12(4)16-9-17-15)7-14-11(3)18-19(6)13(14)5/h9-10H,7-8H2,1-6H3,(H,16,17)
• InChIKey: RJCFUCJAJDPQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methyl-1H-imidazol-5-yl)methyl](propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl[(5-methyl-3H-imidazol-4-yl)methyl][(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• Acid pKa: 14.0551815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0923033
• LogD (pH = 7.4): 0.6371439
• Log P: 1.1041915
• 摩尔折射率: 94.4491 cm^3
• 极化性: 31.322754 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: 1.18
• LOG S: -1.21
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5