N-({7-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-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: 374968
• 分子式: C24H24F2N6O2
• 平均质量: 466.4831664
• 单一同位素质量: 466.19288048
• SMILES: n12c(nnc1CCN(C(=O)/C=C/c1c(ccc(c1)F)F)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)C(=O)/C=C/c1cc(F)ccc1F)CCc1cccnc1
• InChI: InChI=1S/C24H24F2N6O2/c25-19-5-6-20(26)18(14-19)4-8-24(34)31-11-9-21-29-30-22(32(21)13-12-31)16-28-23(33)7-3-17-2-1-10-27-15-17/h1-2,4-6,8,10,14-15H,3,7,9,11-13,16H2,(H,28,33)/b8-4+
• InChIKey: YZZNIVBLROOILY-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-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-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-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-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-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: 13.070178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0568308
• LogD (pH = 7.4): 1.1474752
• Log P: 1.148799
• 摩尔折射率: 124.2562 cm^3
• 极化性: 45.739136 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: 0.09
• LOG S: -5.94
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7