4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1-phenyl-1H-1,2,3-triazole

• ChemBase编号: 515588
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCc2n(c(nn2)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C16H17N7O/c1-12-17-19-15-7-8-21(9-10-22(12)15)16(24)14-11-23(20-18-14)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3
• InChIKey: PWLDBODWOOUISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1-phenyl-1H-1,2,3-triazole
• IUPAC传统名: 4-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1-phenyl-1,2,3-triazole
• 别名: 3-methyl-7-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4923027
• LogD (pH = 7.4): 0.49296921
• Log P: 0.4929777
• 摩尔折射率: 90.4549 cm^3
• 极化性: 33.320892 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.21
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 2