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

• ChemBase编号: 456681
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OCC)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1
• InChI: InChI=1S/C24H31N5O3/c1-4-32-20-7-5-18(6-8-20)15-28-11-9-21-26-27-23(29(21)13-12-28)22(17(2)3)25-24(30)19-10-14-31-16-19/h5-8,10,14,16-17,22H,4,9,11-13,15H2,1-3H3,(H,25,30)
• InChIKey: TXTQDVWZYINPET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15904737
• LogD (pH = 7.4): 1.9188125
• Log P: 2.590122
• 摩尔折射率: 124.4678 cm^3
• 极化性: 46.731926 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.07
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5