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

• ChemBase编号: 412996
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCCC1
• InChI: InChI=1S/C25H37N5O2/c1-18-19(2)22(32-3)10-9-21(18)17-29-14-12-24-28-27-23(30(24)16-15-29)11-13-26-25(31)20-7-5-4-6-8-20/h9-10,20H,4-8,11-17H2,1-3H3,(H,26,31)
• InChIKey: CFAZGBDMBIJCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-methoxy-2,3-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-[(4-methoxy-2,3-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-(4-methoxy-2,3-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: 15.586486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7250031
• LogD (pH = 7.4): 2.4854064
• Log P: 3.1599922
• 摩尔折射率: 129.0298 cm^3
• 极化性: 48.801353 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.78
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6