N-(2-{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}ethyl)-4-fluorobenzamide

• ChemBase编号: 466502
• 分子式: C24H25ClFN5O
• 平均质量: 453.9396032
• 单一同位素质量: 453.17316635
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(C/C(=C/c1ccccc1)/Cl)CC2
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C24H25ClFN5O/c25-20(16-18-4-2-1-3-5-18)17-30-13-11-23-29-28-22(31(23)15-14-30)10-12-27-24(32)19-6-8-21(26)9-7-19/h1-9,16H,10-15,17H2,(H,27,32)/b20-16-
• InChIKey: GYPAECMZJVRARI-SILNSSARSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{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}ethyl)-4-fluorobenzamide
• IUPAC传统名: N-(2-{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}ethyl)-4-fluorobenzamide
• 别名: N-(2-{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}ethyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0705686
• LogD (pH = 7.4): 2.9795182
• Log P: 3.0208738
• 摩尔折射率: 127.2037 cm^3
• 极化性: 46.829803 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.93
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7