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

• ChemBase编号: 550393
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)CCC(c1ccccc1)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1nnc2n1CCN(CC2)CCC(c1ccccc1)C)C
• InChI: InChI=1S/C24H31N5O2/c1-17(20-7-5-4-6-8-20)9-11-28-12-10-22-26-27-23(29(22)14-13-28)16-25-24(30)21-15-18(2)31-19(21)3/h4-8,15,17H,9-14,16H2,1-3H3,(H,25,30)
• InChIKey: YPZMMPVIDCURJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[7-(3-phenylbutyl)-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-(3-phenylbutyl)-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-(3-phenylbutyl)-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

• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.447088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67219156
• LogD (pH = 7.4): 1.0328847
• Log P: 2.3540974
• 摩尔折射率: 123.9705 cm^3
• 极化性: 45.821075 Å^3

Provided by Chembridge

• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.49