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

• ChemBase编号: 317555
• 分子式: C19H20F3N5O2
• 平均质量: 407.3896096
• 单一同位素质量: 407.15690957
• SMILES: n12c(nnc1CCN(C(=O)Cc1c(c(ccc1F)F)F)CC2)CNC(=O)C1CC1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2CNC(=O)C1CC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H20F3N5O2/c20-13-3-4-14(21)18(22)12(13)9-17(28)26-6-5-15-24-25-16(27(15)8-7-26)10-23-19(29)11-1-2-11/h3-4,11H,1-2,5-10H2,(H,23,29)
• InChIKey: AJKXMYVPHSEGCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.737641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4849129
• LogD (pH = 7.4): 0.48496643
• Log P: 0.4849689
• 摩尔折射率: 99.0115 cm^3
• 极化性: 36.35907 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -4.35
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5