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

• ChemBase编号: 371842
• 分子式: C16H20ClN7O
• 平均质量: 361.8293
• 单一同位素质量: 361.14178598
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCCC1c1[nH]nc(n1)C)Cl)C
• InChI: InChI=1S/C16H20ClN7O/c1-9-7-12(22-25-9)14-11(15(17)23(3)21-14)8-24-6-4-5-13(24)16-18-10(2)19-20-16/h7,13H,4-6,8H2,1-3H3,(H,18,19,20)
• InChIKey: DGEIQCZUVYDTMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.358962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7019868
• LogD (pH = 7.4): 2.0705032
• Log P: 2.1233907
• 摩尔折射率: 108.0057 cm^3
• 极化性: 36.83705 Å^3
• 极化表面积: 88.66 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.18
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 4