3-fluoro-N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase编号: 381070
• 分子式: C24H26FN5O2
• 平均质量: 435.4939432
• 单一同位素质量: 435.20705332
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccc(cc1)OC)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H26FN5O2/c1-32-21-9-7-18(8-10-21)4-3-12-29-13-11-22-27-28-23(30(22)15-14-29)17-26-24(31)19-5-2-6-20(25)16-19/h2-10,16H,11-15,17H2,1H3,(H,26,31)/b4-3+
• InChIKey: LVVGLZSXCMBCMT-ONEGZZNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44459578
• LogD (pH = 7.4): 2.061768
• Log P: 2.3894267
• 摩尔折射率: 124.2513 cm^3
• 极化性: 45.66907 Å^3
• 极化表面积: 72.28 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: 2.16
• LOG S: -5.13
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6