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

• ChemBase编号: 337678
• 分子式: C23H25FN6O2
• 平均质量: 436.4820032
• 单一同位素质量: 436.20230229
• SMILES: n12c(nnc1CCN(C(=O)Cc1cc(F)ccc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)C(=O)Cc1cccc(c1)F)CCc1cccnc1
• InChI: InChI=1S/C23H25FN6O2/c24-19-5-1-3-18(13-19)14-23(32)29-10-8-20-27-28-21(30(20)12-11-29)16-26-22(31)7-6-17-4-2-9-25-15-17/h1-5,9,13,15H,6-8,10-12,14,16H2,(H,26,31)
• InChIKey: MSPRHQHECUCWCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3890371
• LogD (pH = 7.4): 0.47968107
• Log P: 0.48100486
• 摩尔折射率: 118.3455 cm^3
• 极化性: 44.35378 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -4.68
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7