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

• ChemBase编号: 428734
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC(c1ccccc1)C)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CC(c1ccccc1)C
• InChI: InChI=1S/C24H28FN5O/c1-18(19-5-3-2-4-6-19)17-29-14-12-23-28-27-22(30(23)16-15-29)11-13-26-24(31)20-7-9-21(25)10-8-20/h2-10,18H,11-17H2,1H3,(H,26,31)
• InChIKey: KKMJOBBWROTAPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3371064
• LogD (pH = 7.4): 1.287238
• Log P: 2.827829
• 摩尔折射率: 121.3955 cm^3
• 极化性: 45.074055 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: 2.11
• LOG S: -5.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7