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

• ChemBase编号: 630349
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cc(Cn3nccc3)c(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C19H24N6O/c1-14-21-19(23-22-14)17-5-3-9-24(17)12-15-6-7-18(26-2)16(11-15)13-25-10-4-8-20-25/h4,6-8,10-11,17H,3,5,9,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: VSOCKQPHWTUUDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3645115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3199084
• LogD (pH = 7.4): 2.2960882
• Log P: 2.249116
• 摩尔折射率: 113.2917 cm^3
• 极化性: 38.291237 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.31
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6