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

• ChemBase编号: 590567
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: n12c(nnc1CCN(C(=O)Cc1c(ccc(c1)F)C)CC2)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1nnc2n1CCN(CC2)C(=O)Cc1cc(F)ccc1C
• InChI: InChI=1S/C18H22FN5O2/c1-12-3-4-15(19)9-14(12)10-18(26)23-6-5-16-21-22-17(11-20-13(2)25)24(16)8-7-23/h3-4,9H,5-8,10-11H2,1-2H3,(H,20,25)
• InChIKey: KRRZQTMPUQFBGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.202755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0668658
• LogD (pH = 7.4): -0.06681113
• Log P: -0.06680982
• 摩尔折射率: 96.2207 cm^3
• 极化性: 35.615448 Å^3

Provided by Chembridge

• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.17