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

• ChemBase编号: 468685
• 分子式: C22H29F2N5O
• 平均质量: 417.4953664
• 单一同位素质量: 417.23401701
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1cc(cc(c1)F)F)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C22H29F2N5O/c23-18-12-16(13-19(24)14-18)15-28-9-7-21-27-26-20(29(21)11-10-28)6-8-25-22(30)17-4-2-1-3-5-17/h12-14,17H,1-11,15H2,(H,25,30)
• InChIKey: VDJXFZYLJHGVPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.441836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25056037
• LogD (pH = 7.4): 1.9923325
• Log P: 2.5762246
• 摩尔折射率: 112.917 cm^3
• 极化性: 42.131096 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: 1.41
• LOG S: -4.81
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6