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

• ChemBase编号: 366533
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H33N5O/c32-26(22-7-2-1-3-8-22)27-14-12-24-28-29-25-13-15-30(16-17-31(24)25)19-20-10-11-21-6-4-5-9-23(21)18-20/h4-6,9-11,18,22H,1-3,7-8,12-17,19H2,(H,27,32)
• InChIKey: PNMDIZKFEWTVSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclohexanecarboxamide
• 别名: N-{2-[7-(2-naphthylmethyl)-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: 15.546114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8240885
• LogD (pH = 7.4): 2.5872266
• Log P: 3.2802975
• 摩尔折射率: 128.9344 cm^3
• 极化性: 50.279785 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: 2.29
• LOG S: -5.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6