1-(2,3-dihydro-1H-inden-2-yl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole

• ChemBase编号: 603779
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(nc(n1)CCOC)C1Cc2c(C1)cccc2)Cc1c([nH]nc1C)C
• Canonical SMILES: COCCc1nc(n(n1)C1Cc2c(C1)cccc2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N5O/c1-13-18(14(2)23-22-13)12-20-21-19(8-9-26-3)24-25(20)17-10-15-6-4-5-7-16(15)11-17/h4-7,17H,8-12H2,1-3H3,(H,22,23)
• InChIKey: QHOSWBRQGPDGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.470414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.914202
• LogD (pH = 7.4): 2.9175751
• Log P: 2.9176183
• 摩尔折射率: 114.8513 cm^3
• 极化性: 38.23074 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.12
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6