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

• ChemBase编号: 506095
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(CC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCCC1
• InChI: InChI=1S/C24H35N5O2/c1-2-31-21-10-8-19(9-11-21)18-28-15-13-23-27-26-22(29(23)17-16-28)12-14-25-24(30)20-6-4-3-5-7-20/h8-11,20H,2-7,12-18H2,1H3,(H,25,30)
• InChIKey: AATPZUBBKDYAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-ethoxyphenyl)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-[(4-ethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-{2-[7-(4-ethoxybenzyl)-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: 15.562264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0023721275
• LogD (pH = 7.4): 1.7690219
• Log P: 2.4899576
• 摩尔折射率: 123.696 cm^3
• 极化性: 47.113075 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.54
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6