N-{[7-(2,4-difluorobenzoyl)-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: 362673
• 分子式: C22H22F2N6O2
• 平均质量: 440.4458864
• 单一同位素质量: 440.17723041
• SMILES: n12c(nnc1CCN(C(=O)c1c(cc(cc1)F)F)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C22H22F2N6O2/c23-16-4-5-17(18(24)12-16)22(32)29-9-7-19-27-28-20(30(19)11-10-29)14-26-21(31)6-3-15-2-1-8-25-13-15/h1-2,4-5,8,12-13H,3,6-7,9-11,14H2,(H,26,31)
• InChIKey: SXWDSSUCNKQDQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,4-difluorobenzoyl)-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-(2,4-difluorobenzoyl)-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-(2,4-difluorobenzoyl)-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: 12.568591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55157363
• LogD (pH = 7.4): 0.6422159
• Log P: 0.6435414
• 摩尔折射率: 114.5105 cm^3
• 极化性: 42.057995 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.85
• LOG S: -5.15
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6