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

• ChemBase编号: 325500
• 分子式: C20H25F3N6O2
• 平均质量: 438.4467096
• 单一同位素质量: 438.19910873
• SMILES: c1(n2c(nn1)CCN(C(=O)CCC(F)(F)F)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C(C(C)C)NC(=O)c1ccccn1)CCC(F)(F)F
• InChI: InChI=1S/C20H25F3N6O2/c1-13(2)17(25-19(31)14-5-3-4-9-24-14)18-27-26-15-7-10-28(11-12-29(15)18)16(30)6-8-20(21,22)23/h3-5,9,13,17H,6-8,10-12H2,1-2H3,(H,25,31)
• InChIKey: JAYKBJUTOUYVEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2674885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.256537
• LogD (pH = 7.4): 1.2565988
• Log P: 1.2566049
• 摩尔折射率: 107.8835 cm^3
• 极化性: 39.773758 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -5.0
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5