1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pentane-1,2-dione

• ChemBase编号: 487205
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)C(=O)CCC)CC2
• Canonical SMILES: CCCC(=O)C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-2-6-16(24)19(25)22-12-11-18-21-20-17(23(18)14-13-22)10-9-15-7-4-3-5-8-15/h3-5,7-8H,2,6,9-14H2,1H3
• InChIKey: LDTXUYHBRBGBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pentane-1,2-dione
• IUPAC传统名: 1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pentane-1,2-dione
• 别名: 1-oxo-1-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pentan-2-one

理论计算性质

JChem

• Acid pKa: 19.97501
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2607117
• LogD (pH = 7.4): 2.2612362
• Log P: 2.2612429
• 摩尔折射率: 97.3345 cm^3
• 极化性: 36.51718 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.6
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6