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

• ChemBase编号: 435677
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NCc2n3c(nn2)CCCC3)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnn(n1)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C17H21N9O/c1-11-6-7-12(16-22-24-25(2)23-16)9-13(11)19-17(27)18-10-15-21-20-14-5-3-4-8-26(14)15/h6-7,9H,3-5,8,10H2,1-2H3,(H2,18,19,27)
• InChIKey: LIRREZDRZMVGBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.364702
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6823353
• LogD (pH = 7.4): 1.6827121
• Log P: 1.6827173
• 摩尔折射率: 126.0581 cm^3
• 极化性: 37.25571 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: 1.11
• LOG S: -2.83
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 4