1-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea

• ChemBase编号: 409491
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: n12c(nnc1CCCCC2)CNC(=O)Nc1cc(n2nnnc2)ccc1C
• Canonical SMILES: O=C(Nc1cc(ccc1C)n1cnnn1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H21N9O/c1-12-6-7-13(26-11-19-23-24-26)9-14(12)20-17(27)18-10-16-22-21-15-5-3-2-4-8-25(15)16/h6-7,9,11H,2-5,8,10H2,1H3,(H2,18,20,27)
• InChIKey: FFGLBZBCGPSGBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• IUPAC传统名: 1-[2-methyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-[2-methyl-5-(1H-tetrazol-1-yl)phenyl]-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.395404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8331487
• LogD (pH = 7.4): 0.8335262
• Log P: 0.83353144
• 摩尔折射率: 105.0158 cm^3
• 极化性: 37.332096 Å^3
• 极化表面积: 115.44 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: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.74
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 4