N-{2-[7-(cyclohex-3-en-1-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide

• ChemBase编号: 793900
• 分子式: C23H30FN5O
• 平均质量: 411.5156032
• 单一同位素质量: 411.24343883
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)CC1CC=CCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C23H30FN5O/c24-20-8-6-18(7-9-20)16-23(30)25-12-10-21-26-27-22-11-13-28(14-15-29(21)22)17-19-4-2-1-3-5-19/h1-2,6-9,19H,3-5,10-17H2,(H,25,30)
• InChIKey: GPDCFPCDFJLQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(cyclohex-3-en-1-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-{2-[7-(cyclohex-3-en-1-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide
• 别名: N-{2-[7-(3-cyclohexen-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.764425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.026858
• LogD (pH = 7.4): 0.5590276
• Log P: 2.1822488
• 摩尔折射率: 118.4693 cm^3
• 极化性: 44.0156 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: 1.27
• LOG S: -4.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7