methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 495989
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c12c(cnn1cc(cn2)CN(CCCc1cn(nc1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc2n(c1)ncc2c1ccccc1)CCCc1cnn(c1)C
• InChI: InChI=1S/C21H24N6/c1-25(10-6-7-17-12-23-26(2)15-17)14-18-11-22-21-20(13-24-27(21)16-18)19-8-4-3-5-9-19/h3-5,8-9,11-13,15-16H,6-7,10,14H2,1-2H3
• InChIKey: LPPCZRMRNPVNHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: methyl[3-(1-methylpyrazol-4-yl)propyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29772687
• LogD (pH = 7.4): 2.057508
• Log P: 3.1271577
• 摩尔折射率: 130.3245 cm^3
• 极化性: 42.18985 Å^3
• 极化表面积: 51.25 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: 1.68
• LOG S: -2.25
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 7