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

• ChemBase编号: 430397
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(=O)[nH]nc1CCn1c(c2cc3c(cc2OC)CCC3)ncc1)C
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1CCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C18H21N5O2/c1-22-16(20-21-18(22)24)6-8-23-9-7-19-17(23)14-10-12-4-3-5-13(12)11-15(14)25-2/h7,9-11H,3-6,8H2,1-2H3,(H,21,24)
• InChIKey: LDLOWNKSWPQXNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.281747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1047645
• LogD (pH = 7.4): 2.5430875
• Log P: 2.5553958
• 摩尔折射率: 104.5581 cm^3
• 极化性: 36.04413 Å^3
• 极化表面积: 71.75 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.24
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5