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

• ChemBase编号: 599295
• 分子式: C25H30FN5O
• 平均质量: 435.5370032
• 单一同位素质量: 435.24343883
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)C)C)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C25H30FN5O/c1-17-11-19(3)21(12-18(17)2)16-30-8-7-23-28-29-24(31(23)10-9-30)15-27-25(32)14-20-5-4-6-22(26)13-20/h4-6,11-13H,7-10,14-16H2,1-3H3,(H,27,32)
• InChIKey: JPHWZLRYYMXZOC-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 12.6623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.992143
• LogD (pH = 7.4): 2.756294
• Log P: 3.4576118
• 摩尔折射率: 126.6445 cm^3
• 极化性: 46.9713 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6