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

• ChemBase编号: 771589
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n12c(nnc1CCN(c1cc(C(=O)NC3CC3)ncc1)CC2)c1ccccc1
• Canonical SMILES: O=C(c1nccc(c1)N1CCn2c(CC1)nnc2c1ccccc1)NC1CC1
• InChI: InChI=1S/C21H22N6O/c28-21(23-16-6-7-16)18-14-17(8-10-22-18)26-11-9-19-24-25-20(27(19)13-12-26)15-4-2-1-3-5-15/h1-5,8,10,14,16H,6-7,9,11-13H2,(H,23,28)
• InChIKey: GETSHHSLWYRKHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7592657
• LogD (pH = 7.4): 1.8211471
• Log P: 1.8220005
• 摩尔折射率: 118.9833 cm^3
• 极化性: 40.47418 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.94
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4