{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 627352
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(Cc2nccnc2)C)C)ccc1
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H25N5/c1-15-10-17(3)25(23-15)20-7-5-6-18(12-20)14-24(4)16(2)11-19-13-21-8-9-22-19/h5-10,12-13,16H,11,14H2,1-4H3
• InChIKey: QLMVYBNJZABOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9730496
• LogD (pH = 7.4): 0.45231515
• Log P: 2.3555806
• 摩尔折射率: 101.5984 cm^3
• 极化性: 39.414597 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.99
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6