2-{1-[(4-ethylphenyl)methyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 738669
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nc(nn1Cc1ccc(cc1)CC)CC(=O)N)CN1CCN(CCC1)C
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1CN1CCCN(CC1)C)CC(=O)N
• InChI: InChI=1S/C20H30N6O/c1-3-16-5-7-17(8-6-16)14-26-20(22-19(23-26)13-18(21)27)15-25-10-4-9-24(2)11-12-25/h5-8H,3-4,9-15H2,1-2H3,(H2,21,27)
• InChIKey: AVTCMKXBTSZKAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethylphenyl)methyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(4-ethylphenyl)methyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-(4-ethylbenzyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.854857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2800251
• LogD (pH = 7.4): 0.44117483
• Log P: 1.8703529
• 摩尔折射率: 119.9662 cm^3
• 极化性: 41.315414 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.13
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 7