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

• ChemBase编号: 718606
• 分子式: C25H38N6O2
• 平均质量: 454.60822
• 单一同位素质量: 454.30562449
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1C)OC)C)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCN(CC1)C)C
• InChI: InChI=1S/C25H38N6O2/c1-17-15-22(33-5)18(2)14-21(17)16-30-11-8-23-27-28-24(31(23)13-12-30)19(3)26-25(32)20-6-9-29(4)10-7-20/h14-15,19-20H,6-13,16H2,1-5H3,(H,26,32)
• InChIKey: UEDFLEAYCAMZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-(1-{7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1-methylpiperidine-4-carboxamide
• 别名: N-{1-[7-(4-methoxy-2,5-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-1-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.048974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6769662
• LogD (pH = 7.4): -0.2927792
• Log P: 1.8648674
• 摩尔折射率: 133.3484 cm^3
• 极化性: 50.327606 Å^3
• 极化表面积: 75.52 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: 7
• 质子供体: 1
• Log P: 0.46
• LOG S: -3.37
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5