1-(5-{[3-methyl-1-(naphthalen-1-yl)-1H-1,2,4-triazol-5-yl]methyl}-4H-1,2,4-triazol-3-yl)ethan-1-amine

• ChemBase编号: 552207
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: n1(c(nc(n1)C)Cc1[nH]c(nn1)C(N)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1nn(c(n1)Cc1nnc([nH]1)C(N)C)c1cccc2c1cccc2
• InChI: InChI=1S/C18H19N7/c1-11(19)18-21-16(22-23-18)10-17-20-12(2)24-25(17)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,11H,10,19H2,1-2H3,(H,21,22,23)
• InChIKey: AVPOVTKYDACWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[3-methyl-1-(naphthalen-1-yl)-1H-1,2,4-triazol-5-yl]methyl}-4H-1,2,4-triazol-3-yl)ethan-1-amine
• IUPAC传统名: 1-(5-{[5-methyl-2-(naphthalen-1-yl)-1,2,4-triazol-3-yl]methyl}-4H-1,2,4-triazol-3-yl)ethanamine
• 别名: 1-(5-{[3-methyl-1-(1-naphthyl)-1H-1,2,4-triazol-5-yl]methyl}-4H-1,2,4-triazol-3-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 9.543487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74571973
• LogD (pH = 7.4): 0.9308873
• Log P: 1.4631002
• 摩尔折射率: 98.7735 cm^3
• 极化性: 38.307117 Å^3
• 极化表面积: 98.3 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: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.43
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 4