N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 643614
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(NC(=O)c2cc(CN(Cc3nccnc3)C)ccc2)c(cnn1C)C
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(c1)C(=O)Nc1c(C)cnn1C
• InChI: InChI=1S/C19H22N6O/c1-14-10-22-25(3)18(14)23-19(26)16-6-4-5-15(9-16)12-24(2)13-17-11-20-7-8-21-17/h4-11H,12-13H2,1-3H3,(H,23,26)
• InChIKey: DXVRJXYZMKXUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(2,4-dimethylpyrazol-3-yl)-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}benzamide
• 别名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.232961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7172999
• LogD (pH = 7.4): 1.3868502
• Log P: 1.4077
• 摩尔折射率: 113.1087 cm^3
• 极化性: 38.116657 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.01
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6