N-(1-methyl-1H-pyrazol-4-yl)-4-({methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 424885
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1ccc(C(=O)Nc2cn(nc2)C)cc1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C20H26N6O/c1-14-19(15(2)26(5)23-14)13-24(3)11-16-6-8-17(9-7-16)20(27)22-18-10-21-25(4)12-18/h6-10,12H,11,13H2,1-5H3,(H,22,27)
• InChIKey: RETOWMDWJFNYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-4-({methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: 4-({methyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)-N-(1-methylpyrazol-4-yl)benzamide
• 别名: N-(1-methyl-1H-pyrazol-4-yl)-4-({methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• 摩尔折射率: 132.2948 cm^3
• 极化性: 40.236805 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.463432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28504252
• LogD (pH = 7.4): 1.426696
• Log P: 1.9176521

Provided by Chembridge

• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.0