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

• ChemBase编号: 700052
• 分子式: C14H21ClN6
• 平均质量: 308.80974
• 单一同位素质量: 308.15162238
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC1c1[nH]nc(n1)C)Cl)C
• InChI: InChI=1S/C14H21ClN6/c1-4-11-10(13(15)20(3)19-11)8-21-7-5-6-12(21)14-16-9(2)17-18-14/h12H,4-8H2,1-3H3,(H,16,17,18)
• InChIKey: JMSYWHMHJVBZMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.358908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.51594
• LogD (pH = 7.4): 1.8697736
• Log P: 1.9221756
• 摩尔折射率: 96.2402 cm^3
• 极化性: 31.719925 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: 0.99
• LOG S: -1.29
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4