N-(1-{7-[(4-ethylphenyl)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: 505285
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)CC)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1
• InChI: InChI=1S/C24H31N5O2/c1-4-18-5-7-19(8-6-18)15-28-11-9-21-26-27-23(29(21)13-12-28)22(17(2)3)25-24(30)20-10-14-31-16-20/h5-8,10,14,16-17,22H,4,9,11-13,15H2,1-3H3,(H,25,30)
• InChIKey: KHIDEZSFUASJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-ethylphenyl)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-ethylphenyl)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-ethylbenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8798708
• LogD (pH = 7.4): 2.6444256
• Log P: 3.3489752
• 摩尔折射率: 122.8982 cm^3
• 极化性: 45.96743 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.51
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5