3-{2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 605844
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nnn(c1)CCc1[nH]c(=O)[nH]n1)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nnn(c1)CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H18N6O2/c1-24-14-8-11-4-2-3-10(11)7-12(14)13-9-22(21-18-13)6-5-15-17-16(23)20-19-15/h7-9H,2-6H2,1H3,(H2,17,19,20,23)
• InChIKey: HXZMVLOJHFCRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2,3-triazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.550537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2814453
• LogD (pH = 7.4): 2.2544353
• Log P: 2.2818034
• 摩尔折射率: 98.7329 cm^3
• 极化性: 34.015934 Å^3
• 极化表面积: 93.43 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: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.19
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 5