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

• ChemBase编号: 462061
• 分子式: C21H22F3N5O2
• 平均质量: 433.4268896
• 单一同位素质量: 433.17255963
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1c(c(ccc1F)F)F)CC2
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCc1nnc2n1CCN(CC2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H22F3N5O2/c1-12-9-14(13(2)31-12)21(30)25-10-19-27-26-18-5-6-28(7-8-29(18)19)11-15-16(22)3-4-17(23)20(15)24/h3-4,9H,5-8,10-11H2,1-2H3,(H,25,30)
• InChIKey: JDTCZFZFEDVYQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.447083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31681898
• LogD (pH = 7.4): 1.3548372
• Log P: 1.7619542
• 摩尔折射率: 110.7151 cm^3
• 极化性: 39.60306 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.01
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5