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

• ChemBase编号: 616859
• 分子式: C23H24N6O2
• 平均质量: 416.47566
• 单一同位素质量: 416.19607404
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1c3c(ncc1)cccc3)CC2
• Canonical SMILES: O=C(c1cocc1)NCCc1nnc2n1CCN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H24N6O2/c30-23(18-8-14-31-16-18)25-10-6-21-26-27-22-7-11-28(12-13-29(21)22)15-17-5-9-24-20-4-2-1-3-19(17)20/h1-5,8-9,14,16H,6-7,10-13,15H2,(H,25,30)
• InChIKey: YCTYDBYZTZYWTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0844684
• LogD (pH = 7.4): 0.6769667
• Log P: 1.3293931
• 摩尔折射率: 118.3872 cm^3
• 极化性: 45.289276 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -4.1
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6