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

• ChemBase编号: 492602
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(CC2)Cc1ccc(cc1)O
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H31N5O2/c28-19-8-6-17(7-9-19)16-26-13-11-21-25-24-20(27(21)15-14-26)10-12-23-22(29)18-4-2-1-3-5-18/h6-9,18,28H,1-5,10-16H2,(H,23,29)
• InChIKey: GPGZYXYIQZFKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxybenzyl)-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: 9.506137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.50153315
• LogD (pH = 7.4): 1.2615122
• Log P: 1.8209708
• 摩尔折射率: 114.4651 cm^3
• 极化性: 43.361362 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -3.83
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6