[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl){[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 472945
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(nn(c1)CC)C)CN(Cc1ccc(Cn2nccc2)cc1)C
• Canonical SMILES: CCn1nc(c(c1)CN(Cc1ccc(cc1)Cn1cccn1)C)C
• InChI: InChI=1S/C19H25N5/c1-4-23-15-19(16(2)21-23)14-22(3)12-17-6-8-18(9-7-17)13-24-11-5-10-20-24/h5-11,15H,4,12-14H2,1-3H3
• InChIKey: VOYYDQYQFPWAAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl){[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [(1-ethyl-3-methylpyrazol-4-yl)methyl](methyl){[4-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: 1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-[4-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28261176
• LogD (pH = 7.4): 2.0415025
• Log P: 2.707487
• 摩尔折射率: 120.9728 cm^3
• 极化性: 37.310738 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.56
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7