N-{1-[7-(quinolin-8-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: 533645
• 分子式: C23H24N6O2
• 平均质量: 416.47566
• 单一同位素质量: 416.19607404
• SMILES: c1(n2c(nn1)CCN(Cc1c3ncccc3ccc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1cccc2c1nccc2)NC(=O)c1ccco1
• InChI: InChI=1S/C23H24N6O2/c1-16(25-23(30)19-8-4-14-31-19)22-27-26-20-9-11-28(12-13-29(20)22)15-18-6-2-5-17-7-3-10-24-21(17)18/h2-8,10,14,16H,9,11-13,15H2,1H3,(H,25,30)
• InChIKey: PXAYODPQMFZOTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(quinolin-8-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-8-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-(8-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): -0.7489214
• LogD (pH = 7.4): 0.9945914
• Log P: 1.5811458
• 摩尔折射率: 118.0592 cm^3
• 极化性: 45.291862 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: -4.53
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5