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

• ChemBase编号: 316817
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)C)C)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C24H29N5O/c1-18-8-9-21(19(2)14-18)17-28-11-10-22-26-27-23(29(22)13-12-28)16-25-24(30)15-20-6-4-3-5-7-20/h3-9,14H,10-13,15-17H2,1-2H3,(H,25,30)
• InChIKey: BYZFRZZJDMMFSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3226385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30079457
• LogD (pH = 7.4): 2.068636
• Log P: 2.8014884
• 摩尔折射率: 121.3869 cm^3
• 极化性: 45.55812 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: 2.12
• LOG S: -4.57
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6