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

• ChemBase编号: 504026
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1(nccc1)c1cc(CN(Cc2nc[nH]c2)C)ccc1
• Canonical SMILES: CN(Cc1c[nH]cn1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H17N5/c1-19(11-14-9-16-12-17-14)10-13-4-2-5-15(8-13)20-7-3-6-18-20/h2-9,12H,10-11H2,1H3,(H,16,17)
• InChIKey: DNCQOJKJYAEVEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14973
• LogD (pH = 7.4): 1.3319732
• Log P: 1.6879361
• 摩尔折射率: 80.0076 cm^3
• 极化性: 30.875929 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: 1.63
• LOG S: -1.53
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5