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

• ChemBase编号: 720973
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(nc(c1)C)C)NC(=O)c1cc(CN(Cc2n(cnn2)C)C)ccc1
• Canonical SMILES: CN(Cc1nncn1C)Cc1cccc(c1)C(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C18H23N7O/c1-13-8-16(25(4)22-13)20-18(26)15-7-5-6-14(9-15)10-23(2)11-17-21-19-12-24(17)3/h5-9,12H,10-11H2,1-4H3,(H,20,26)
• InChIKey: LWVHZNGXXZQMIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.959242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14455254
• LogD (pH = 7.4): 0.5875216
• Log P: 0.59744257
• 摩尔折射率: 114.8897 cm^3
• 极化性: 37.61294 Å^3
• 极化表面积: 80.87 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: -0.33
• LOG S: -2.81
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6