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

• ChemBase编号: 550072
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(F)cc1)C(NC(=O)C(C)C)C
• Canonical SMILES: O=C(C(C)C)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN5O/c1-13(2)19(26)21-14(3)18-23-22-17-8-9-24(10-11-25(17)18)12-15-4-6-16(20)7-5-15/h4-7,13-14H,8-12H2,1-3H3,(H,21,26)
• InChIKey: LHDDQZSHGPYYFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5000482
• LogD (pH = 7.4): 1.2543759
• Log P: 1.8952941
• 摩尔折射率: 100.4943 cm^3
• 极化性: 37.632133 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.39
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4