N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide

• ChemBase编号: 740462
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nc(n(n1)C)CC)NC(=O)c1cc(CN2CCN(CCC2)C)ccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)c1cccc(c1)CN1CCCN(CC1)C
• InChI: InChI=1S/C19H28N6O/c1-4-17-20-19(22-24(17)3)21-18(26)16-8-5-7-15(13-16)14-25-10-6-9-23(2)11-12-25/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H,21,22,26)
• InChIKey: IAQKHBRGGXCYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide
• IUPAC传统名: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.968969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1301754
• LogD (pH = 7.4): 0.47026336
• Log P: 2.0646737
• 摩尔折射率: 118.1408 cm^3
• 极化性: 39.44268 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.5
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5