[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 514895
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(c(n(nc1)C)C)CN(Cc1n(c(cc1)C)c1cnccc1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C18H23N5/c1-14-7-8-18(23(14)17-6-5-9-19-11-17)13-21(3)12-16-10-20-22(4)15(16)2/h5-11H,12-13H2,1-4H3
• InChIKey: XZSFNPSDVUUPLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2877017
• LogD (pH = 7.4): 1.618386
• Log P: 2.1299458
• 摩尔折射率: 115.8891 cm^3
• 极化性: 36.170353 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.09
• LOG S: -2.23
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5