5-methyl-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole

• ChemBase编号: 711904
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1Cc2c([nH]nc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCc2c(C1)cn[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O/c1-11-16(10-25-7-6-15-13(9-25)8-22-24-15)23-17(26-11)12-2-4-14(5-3-12)18(19,20)21/h2-5,8H,6-7,9-10H2,1H3,(H,22,24)
• InChIKey: SLFZUXYYQWOBEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
• IUPAC传统名: 5-methyl-4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
• 别名: 5-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.031632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7550642
• LogD (pH = 7.4): 2.7479432
• Log P: 2.8000312
• 摩尔折射率: 102.6104 cm^3
• 极化性: 33.878696 Å^3
• 极化表面积: 57.95 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: 2.81
• LOG S: -4.61
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3