2-hydroxy-3-methyl-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one

• ChemBase编号: 623736
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)C(C(C)C)O)CC2
• Canonical SMILES: CC(C(C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1)O)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)18(24)19(25)22-11-10-17-21-20-16(23(17)13-12-22)9-8-15-6-4-3-5-7-15/h3-7,14,18,24H,8-13H2,1-2H3
• InChIKey: NINJNWGRTKQSMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.946696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4653988
• LogD (pH = 7.4): 1.4659222
• Log P: 1.4659302
• 摩尔折射率: 97.9523 cm^3
• 极化性: 37.06207 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.03
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5