N-{3-oxo-3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propyl}acetamide

• ChemBase编号: 336026
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)CCNC(=O)C)CC2
• Canonical SMILES: CC(=O)NCCC(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-15(25)20-11-9-19(26)23-12-10-18-22-21-17(24(18)14-13-23)8-7-16-5-3-2-4-6-16/h2-6H,7-14H2,1H3,(H,20,25)
• InChIKey: MXXPHDCHISGBND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.377583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.041883193
• LogD (pH = 7.4): -0.041358437
• Log P: -0.04135174
• 摩尔折射率: 100.2635 cm^3
• 极化性: 37.661945 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.17
• LOG S: -3.25
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6