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

• ChemBase编号: 776457
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(c2ccccc2)cc1)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C26H33N5O/c1-4-24(32)27-25(19(2)3)26-29-28-23-14-15-30(16-17-31(23)26)18-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h5-13,19,25H,4,14-18H2,1-3H3,(H,27,32)
• InChIKey: DMGMIJOKKCEIQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.033483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2625549
• LogD (pH = 7.4): 3.0284975
• Log P: 3.7443266
• 摩尔折射率: 129.8352 cm^3
• 极化性: 50.77856 Å^3
• 极化表面积: 63.05 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: 3.05
• LOG S: -4.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5