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

• ChemBase编号: 852746
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1c(c(NCc2ncccc2)ccc1)C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1C)NCc1ccccn1)Cc1nncn1C(C)C
• InChI: InChI=1S/C21H26N6O/c1-15(2)27-14-24-25-20(27)13-26(4)21(28)18-9-7-10-19(16(18)3)23-12-17-8-5-6-11-22-17/h5-11,14-15,23H,12-13H2,1-4H3
• InChIKey: QOEBNIBBVNOXSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.73853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5455822
• LogD (pH = 7.4): 1.5612832
• Log P: 1.5614873
• 摩尔折射率: 113.273 cm^3
• 极化性: 41.254036 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.31
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7