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

• ChemBase编号: 594607
• 分子式: C21H21F3N6O2
• 平均质量: 446.4256496
• 单一同位素质量: 446.1678086
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H21F3N6O2/c22-21(23,24)32-16-6-4-15(5-7-16)14-29-10-8-18-27-28-19(30(18)12-11-29)13-26-20(31)17-3-1-2-9-25-17/h1-7,9H,8,10-14H2,(H,26,31)
• InChIKey: WFSXTNPFACDAOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.080569066
• LogD (pH = 7.4): 1.6846023
• Log P: 2.3937697
• 摩尔折射率: 107.7945 cm^3
• 极化性: 40.92911 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.66
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6