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

• ChemBase编号: 419960
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(CC2)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C24H35N5O/c30-24(21-11-5-2-6-12-21)25-15-13-22-26-27-23-14-17-28(18-19-29(22)23)16-7-10-20-8-3-1-4-9-20/h1,3-4,8-9,21H,2,5-7,10-19H2,(H,25,30)
• InChIKey: ZXTZTUTXDHKSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(3-phenylpropyl)-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-phenylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclohexanecarboxamide
• 别名: N-{2-[7-(3-phenylpropyl)-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: 15.649414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11117806
• LogD (pH = 7.4): 1.8539692
• Log P: 3.0240507
• 摩尔折射率: 121.8402 cm^3
• 极化性: 46.36459 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8