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

• ChemBase编号: 461639
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1cc(c(cc1C)C)C)CC2
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C24H35N5O2/c1-17-14-19(3)21(15-18(17)2)16-28-9-5-23-27-26-22(29(23)11-10-28)4-8-25-24(30)20-6-12-31-13-7-20/h14-15,20H,4-13,16H2,1-3H3,(H,25,30)
• InChIKey: YCJPUNXXLVVCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,4,5-trimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• IUPAC传统名: N-(2-{7-[(2,4,5-trimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• 别名: N-{2-[7-(2,4,5-trimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.455861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33096668
• LogD (pH = 7.4): 1.4337441
• Log P: 2.1385884
• 摩尔折射率: 125.1563 cm^3
• 极化性: 46.899048 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -4.18
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6