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

• ChemBase编号: 481906
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cc1c(ccc(c1)F)C)C(C)C
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C19H26FN5O/c1-12(2)18(19-24-23-16-6-7-21-8-9-25(16)19)22-17(26)11-14-10-15(20)5-4-13(14)3/h4-5,10,12,18,21H,6-9,11H2,1-3H3,(H,22,26)
• InChIKey: VWGYOTYEORZITF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.345835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2495186
• LogD (pH = 7.4): 0.2357361
• Log P: 1.7795074
• 摩尔折射率: 100.1443 cm^3
• 极化性: 37.55776 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.44
• LOG S: -3.05
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5