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}-3-phenylpropanamide

• ChemBase编号: 824510
• 分子式: C31H33N5O
• 平均质量: 491.62662
• 单一同位素质量: 491.2685107
• SMILES: n12c(nnc1CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)C)CCc1ccccc1
• InChI: InChI=1S/C31H33N5O/c1-22(32-30(37)14-12-23-7-3-2-4-8-23)31-34-33-29-15-16-35(17-18-36(29)31)21-24-11-13-28-26(19-24)20-25-9-5-6-10-27(25)28/h2-11,13,19,22H,12,14-18,20-21H2,1H3,(H,32,37)
• InChIKey: ZEKYIJQKWJEPPC-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}-3-phenylpropanamide
• 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}-3-phenylpropanamide
• 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}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.164911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1542218
• LogD (pH = 7.4): 3.909316
• Log P: 4.553752
• 摩尔折射率: 149.2148 cm^3
• 极化性: 57.739197 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7