N-({7-[2-(2-chloro-4-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: 492199
• 分子式: C23H24ClFN6O2
• 平均质量: 470.9270632
• 单一同位素质量: 470.16332994
• SMILES: n12c(nnc1CCN(C(=O)Cc1c(cc(cc1)F)Cl)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)C(=O)Cc1ccc(cc1Cl)F)CCc1cccnc1
• InChI: InChI=1S/C23H24ClFN6O2/c24-19-13-18(25)5-4-17(19)12-23(33)30-9-7-20-28-29-21(31(20)11-10-30)15-27-22(32)6-3-16-2-1-8-26-14-16/h1-2,4-5,8,13-14H,3,6-7,9-12,15H2,(H,27,32)
• InChIKey: KLQIASMFUYTRHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-chloro-4-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-(2-chloro-4-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-[(2-chloro-4-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: 12.997402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9930818
• LogD (pH = 7.4): 1.0837257
• Log P: 1.0850495
• 摩尔折射率: 123.1503 cm^3
• 极化性: 46.275658 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: 1.35
• LOG S: -5.23
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7