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

• ChemBase编号: 494827
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: n12c(nnc1CCN(CC2)CCC)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: CCCN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C18H24FN5O/c1-2-7-23-8-6-16-21-22-17(24(16)10-9-23)13-20-18(25)12-14-4-3-5-15(19)11-14/h3-5,11H,2,6-10,12-13H2,1H3,(H,20,25)
• InChIKey: MECHIXADCOJSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({7-propyl-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-propyl-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-propyl-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: 12.770797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6401368
• LogD (pH = 7.4): 0.13201399
• Log P: 1.0722048
• 摩尔折射率: 96.1809 cm^3
• 极化性: 35.798077 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: 0.61
• LOG S: -3.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4