N-{1-[7-(9H-fluoren-2-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: 324551
• 分子式: C27H27N5O2
• 平均质量: 453.53558
• 单一同位素质量: 453.21647513
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C27H27N5O2/c1-18(28-27(33)24-7-4-14-34-24)26-30-29-25-10-11-31(12-13-32(25)26)17-19-8-9-23-21(15-19)16-20-5-2-3-6-22(20)23/h2-9,14-15,18H,10-13,16-17H2,1H3,(H,28,33)
• InChIKey: WSMDUXRQRLJYDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(9H-fluoren-2-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-(9H-fluoren-2-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-(9H-fluoren-2-ylmethyl)-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: 13.987502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7897354
• LogD (pH = 7.4): 2.5448306
• Log P: 3.1892648
• 摩尔折射率: 132.9533 cm^3
• 极化性: 50.657597 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.96
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5