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

• ChemBase编号: 317324
• 分子式: C31H33N5O
• 平均质量: 491.62662
• 单一同位素质量: 491.2685107
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C31H33N5O/c1-21-7-9-26(22(2)17-21)31(37)32-13-11-29-33-34-30-12-14-35(15-16-36(29)30)20-23-8-10-28-25(18-23)19-24-5-3-4-6-27(24)28/h3-10,17-18H,11-16,19-20H2,1-2H3,(H,32,37)
• InChIKey: BKHHRHLODRXNOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5588455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.375047
• LogD (pH = 7.4): 4.137296
• Log P: 4.8241096
• 摩尔折射率: 150.8503 cm^3
• 极化性: 57.35748 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -7.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6