N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide

• ChemBase编号: 367053
• 分子式: C23H23ClFN5O
• 平均质量: 439.9130232
• 单一同位素质量: 439.15751628
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/Cl)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCn2c(CC1)nnc2CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H23ClFN5O/c24-19(13-17-5-2-1-3-6-17)16-29-10-9-21-27-28-22(30(21)12-11-29)15-26-23(31)18-7-4-8-20(25)14-18/h1-8,13-14H,9-12,15-16H2,(H,26,31)/b19-13-
• InChIKey: YAYWYNLLGNUCFG-UYRXBGFRSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide
• IUPAC传统名: N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide
• 别名: N-({7-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.168791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8601952
• LogD (pH = 7.4): 2.7451591
• Log P: 2.783861
• 摩尔折射率: 122.5043 cm^3
• 极化性: 44.99377 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.37
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6