1-[(4-fluorophenyl)methyl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 328029
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H20FN7O/c19-14-7-5-13(6-8-14)11-25-12-15(21-24-25)18(27)20-10-17-23-22-16-4-2-1-3-9-26(16)17/h5-8,12H,1-4,9-11H2,(H,20,27)
• InChIKey: OCCKMPVVSPQOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.574715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5287874
• LogD (pH = 7.4): 1.5291402
• Log P: 1.5291708
• 摩尔折射率: 110.2958 cm^3
• 极化性: 35.908745 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.45
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5