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

• ChemBase编号: 374619
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n12c(nnc1CCN(CC2)CCC(C)C)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: CC(CCN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C)C
• InChI: InChI=1S/C22H33N5O/c1-17(2)11-13-26-14-12-20-24-25-22(27(20)16-15-26)18(3)23-21(28)10-9-19-7-5-4-6-8-19/h4-8,17-18H,9-16H2,1-3H3,(H,23,28)
• InChIKey: BJQZWOUCANHSGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.178063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25415376
• LogD (pH = 7.4): 1.4844571
• Log P: 2.6744235
• 摩尔折射率: 114.209 cm^3
• 极化性: 43.484592 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.39
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7