1-(5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-4H-1,2,4-triazol-3-yl)ethan-1-amine

• ChemBase编号: 737474
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)Cc1[nH]c(nn1)C(N)C
• Canonical SMILES: Cc1nn(c(n1)Cc1nnc([nH]1)C(N)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H19N7O2/c1-9(17)16-19-14(20-21-16)8-15-18-10(2)22-23(15)11-3-4-12-13(7-11)25-6-5-24-12/h3-4,7,9H,5-6,8,17H2,1-2H3,(H,19,20,21)
• InChIKey: CCVGNPZKNNINEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-4H-1,2,4-triazol-3-yl)ethan-1-amine
• IUPAC传统名: 1-(5-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl}-4H-1,2,4-triazol-3-yl)ethanamine
• 别名: 1-(5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-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: 9.543551
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3122873
• LogD (pH = 7.4): -0.63566804
• Log P: -0.10340915
• 摩尔折射率: 93.2807 cm^3
• 极化性: 35.11684 Å^3
• 极化表面积: 116.76 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: 7
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.15
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 4