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

• ChemBase编号: 458076
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nc(nn1C)C)NC(=O)c1cc(CN(Cc2c(n(nc2)C)C)C)ccc1
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1cccc(c1)C(=O)Nc1nc(nn1C)C
• InChI: InChI=1S/C19H25N7O/c1-13-17(10-20-25(13)4)12-24(3)11-15-7-6-8-16(9-15)18(27)22-19-21-14(2)23-26(19)5/h6-10H,11-12H2,1-5H3,(H,21,22,23,27)
• InChIKey: SJCGXOMFUUVHCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.720751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24845146
• LogD (pH = 7.4): 1.8168815
• Log P: 2.0897899
• 摩尔折射率: 130.9751 cm^3
• 极化性: 39.36726 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: 0.87
• LOG S: -2.62
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6