5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 396194
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(cc3c(c2)CCC3)OC)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C18H24N4O/c1-12-19-18(21-20-12)16-7-4-8-22(16)11-15-9-13-5-3-6-14(13)10-17(15)23-2/h9-10,16H,3-8,11H2,1-2H3,(H,19,20,21)
• InChIKey: DGBVZCPGYVWAFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.363762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2492995
• LogD (pH = 7.4): 3.18304
• Log P: 3.1430333
• 摩尔折射率: 92.6569 cm^3
• 极化性: 34.76623 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.35
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4