{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine

• ChemBase编号: 473900
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCc1n2c(nn1)CCCCC2
• Canonical SMILES: Cc1ccc(n1C)c1nnc(o1)CNCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H23N7O/c1-12-7-8-13(23(12)2)17-22-21-16(25-17)11-18-10-15-20-19-14-6-4-3-5-9-24(14)15/h7-8,18H,3-6,9-11H2,1-2H3
• InChIKey: WIUKOQLIZWQZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
• IUPAC传统名: {[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
• 别名: 1-[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06641992
• LogD (pH = 7.4): 0.21345584
• Log P: 0.21569267
• 摩尔折射率: 107.8882 cm^3
• 极化性: 36.01871 Å^3
• 极化表面积: 86.59 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: 6
• 质子供体: 1
• Log P: -1.04
• LOG S: -1.11
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5