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

• ChemBase编号: 550880
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)CN1CCn2c(CC1)nnc2CCNC(=O)c1ccoc1)C
• InChI: InChI=1S/C22H27N5O2/c1-16-3-4-17(2)19(13-16)14-26-9-6-21-25-24-20(27(21)11-10-26)5-8-23-22(28)18-7-12-29-15-18/h3-4,7,12-13,15H,5-6,8-11,14H2,1-2H3,(H,23,28)
• InChIKey: ZPHGYESXEBLNTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31733233
• LogD (pH = 7.4): 1.4519444
• Log P: 2.1985812
• 摩尔折射率: 114.5483 cm^3
• 极化性: 42.213936 Å^3
• 极化表面积: 76.19 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: 1.15
• LOG S: -4.45
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6