N-({7-[(2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide

• ChemBase编号: 392935
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(nnc1CCN(Cc1c(ccc(c1)C)C)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(C)ccc1C)C
• InChI: InChI=1S/C21H31N5O/c1-5-16(3)21(27)22-13-20-24-23-19-8-9-25(10-11-26(19)20)14-18-12-15(2)6-7-17(18)4/h6-7,12,16H,5,8-11,13-14H2,1-4H3,(H,22,27)
• InChIKey: DOHQRESMDHGNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide
• IUPAC传统名: N-({7-[(2,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide
• 别名: N-{[7-(2,5-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.4177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14375311
• LogD (pH = 7.4): 1.912564
• Log P: 2.6552393
• 摩尔折射率: 110.4674 cm^3
• 极化性: 41.484806 Å^3
• 极化表面积: 63.05 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: 1.72
• LOG S: -3.64
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5