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

• ChemBase编号: 389500
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cc(C(=O)Nc2n(nc(c2)C)C)ccc1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1cccc(c1)C(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C21H28N6O/c1-14-10-20(27(6)23-14)22-21(28)18-9-7-8-17(11-18)12-25(4)13-19-15(2)24-26(5)16(19)3/h7-11H,12-13H2,1-6H3,(H,22,28)
• InChIKey: SWDVYKGMOXVKNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.959251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24239041
• LogD (pH = 7.4): 1.8372589
• Log P: 2.1383133
• 摩尔折射率: 136.1396 cm^3
• 极化性: 41.998558 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.34
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6