5-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 698142
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(n3nccc3)cc(cc2C)C)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C19H24N6/c1-13-10-14(2)16(18(11-13)25-9-5-7-20-25)12-24-8-4-6-17(24)19-21-15(3)22-23-19/h5,7,9-11,17H,4,6,8,12H2,1-3H3,(H,21,22,23)
• InChIKey: YBURSHYSAPFJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-5-methyl-2H-1,2,4-triazole
• 别名: 5-{1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.392437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7409503
• LogD (pH = 7.4): 3.2308588
• Log P: 3.2902572
• 摩尔折射率: 101.7566 cm^3
• 极化性: 38.22199 Å^3
• 极化表面积: 62.63 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: 1.98
• LOG S: -2.34
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4