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

• ChemBase编号: 473614
• 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(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C24H35N5O/c1-18-8-9-21(19(2)16-18)17-28-13-11-23-27-26-22(29(23)15-14-28)10-12-25-24(30)20-6-4-3-5-7-20/h8-9,16,20H,3-7,10-15,17H2,1-2H3,(H,25,30)
• InChIKey: JKMQVKZVROUCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-{2-[7-(2,4-dimethylbenzyl)-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: 15.588148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81248176
• LogD (pH = 7.4): 2.5808253
• Log P: 3.3176637
• 摩尔折射率: 122.5666 cm^3
• 极化性: 46.283188 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: 2.07
• LOG S: -5.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6