3-phenyl-N-(1-propyl-1H-1,2,3-triazol-4-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

• ChemBase编号: 505227
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n12c(nnc1CCN(C(=O)Nc1nnn(c1)CCC)CC2)c1ccccc1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C18H22N8O/c1-2-9-25-13-15(20-23-25)19-18(27)24-10-8-16-21-22-17(26(16)12-11-24)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,19,27)
• InChIKey: TXWADSDOVHJGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-(1-propyl-1H-1,2,3-triazol-4-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• IUPAC传统名: 3-phenyl-N-(1-propyl-1,2,3-triazol-4-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• 别名: 3-phenyl-N-(1-propyl-1H-1,2,3-triazol-4-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 10.868037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8780402
• LogD (pH = 7.4): 1.8780446
• Log P: 1.8781868
• 摩尔折射率: 126.0769 cm^3
• 极化性: 38.335598 Å^3
• 极化表面积: 93.76 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.53
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 4