(propan-2-yl)({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 837358
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1n(ccc1)c1cnccc1)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C20H27N5/c1-15(2)24(14-20-16(3)22-23(5)17(20)4)13-19-9-7-11-25(19)18-8-6-10-21-12-18/h6-12,15H,13-14H2,1-5H3
• InChIKey: GIIFXFRWHRBJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07471218
• LogD (pH = 7.4): 1.8874686
• Log P: 2.8351376
• 摩尔折射率: 124.4983 cm^3
• 极化性: 39.85928 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.11
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6