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

• ChemBase编号: 351101
• 分子式: C22H28F3N5O3
• 平均质量: 467.4846296
• 单一同位素质量: 467.21442444
• SMILES: c1(n2c(nn1)CCN(C(=O)c1c(c(ccc1F)F)F)CC2)C(NC(=O)CCOC)CC(C)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)c1c(F)ccc(c1F)F)CC(C)C
• InChI: InChI=1S/C22H28F3N5O3/c1-13(2)12-16(26-18(31)7-11-33-3)21-28-27-17-6-8-29(9-10-30(17)21)22(32)19-14(23)4-5-15(24)20(19)25/h4-5,13,16H,6-12H2,1-3H3,(H,26,31)
• InChIKey: LWGSLQNUECYQMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.008295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6107212
• LogD (pH = 7.4): 1.6107627
• Log P: 1.6107728
• 摩尔折射率: 116.8812 cm^3
• 极化性: 43.067566 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -5.52
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6