methyl[1-(pyrazin-2-yl)propan-2-yl]{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 675141
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(nccc1)Cc1ccc(CN(C(Cc2nccnc2)C)C)cc1
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H23N5/c1-16(12-19-13-20-9-10-21-19)23(2)14-17-4-6-18(7-5-17)15-24-11-3-8-22-24/h3-11,13,16H,12,14-15H2,1-2H3
• InChIKey: UXUXSJIRMSUGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyrazin-2-yl)propan-2-yl]{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[1-(pyrazin-2-yl)propan-2-yl]{[4-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: N-methyl-1-pyrazin-2-yl-N-[4-(1H-pyrazol-1-ylmethyl)benzyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1542834
• LogD (pH = 7.4): 0.3929764
• Log P: 2.0911636
• 摩尔折射率: 107.0115 cm^3
• 极化性: 36.956966 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.81
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7