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

• ChemBase编号: 495407
• 分子式: C19H25F2N5O
• 平均质量: 377.4315064
• 单一同位素质量: 377.20271689
• SMILES: n12c(nnc1CCN(Cc1c(c(F)ccc1)F)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C19H25F2N5O/c1-3-13(2)19(27)22-11-17-24-23-16-7-8-25(9-10-26(16)17)12-14-5-4-6-15(20)18(14)21/h4-6,13H,3,7-12H2,1-2H3,(H,22,27)
• InChIKey: PHBMHFAUZMKNGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.858234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33888364
• LogD (pH = 7.4): 1.3861575
• Log P: 1.9138005
• 摩尔折射率: 100.8178 cm^3
• 极化性: 37.352325 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: 0.98
• LOG S: -3.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5