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

• ChemBase编号: 366637
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)C)C)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C)C)CCc1ccccc1
• InChI: InChI=1S/C27H35N5O/c1-19-16-21(3)24(17-20(19)2)18-31-13-12-25-29-30-27(32(25)15-14-31)22(4)28-26(33)11-10-23-8-6-5-7-9-23/h5-9,16-17,22H,10-15,18H2,1-4H3,(H,28,33)
• InChIKey: BAGKDXNTTQDNSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.87

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.169721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9094464
• LogD (pH = 7.4): 3.6674707
• Log P: 4.328243
• 摩尔折射率: 135.523 cm^3
• 极化性: 51.011562 Å^3
• 极化表面积: 63.05 Å^2