5-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 708339
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cn(nc2)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C18H22N6O/c1-13-20-18(22-21-13)16-7-5-9-23(16)11-14-10-19-24(12-14)15-6-3-4-8-17(15)25-2/h3-4,6,8,10,12,16H,5,7,9,11H2,1-2H3,(H,20,21,22)
• InChIKey: APMDPXNSVVRSOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.360943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5479801
• LogD (pH = 7.4): 2.2515705
• Log P: 2.3217807
• 摩尔折射率: 98.1374 cm^3
• 极化性: 37.2081 Å^3
• 极化表面积: 71.86 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: 1
• Log P: 1.41
• LOG S: -1.86
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5