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

• ChemBase编号: 321281
• 分子式: C23H24N6O2
• 平均质量: 416.47566
• 单一同位素质量: 416.19607404
• SMILES: c1(n2c(nn1)CCN(Cc1cc3ncccc3cc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)nccc2)NC(=O)c1ccco1
• InChI: InChI=1S/C23H24N6O2/c1-16(25-23(30)20-5-3-13-31-20)22-27-26-21-8-10-28(11-12-29(21)22)15-17-6-7-18-4-2-9-24-19(18)14-17/h2-7,9,13-14,16H,8,10-12,15H2,1H3,(H,25,30)
• InChIKey: OXWOKIBBEVFBLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80215925
• LogD (pH = 7.4): 0.9525781
• Log P: 1.5811458
• 摩尔折射率: 118.0592 cm^3
• 极化性: 45.290894 Å^3
• 极化表面积: 89.08 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: 7
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.42
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5