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

• ChemBase编号: 495468
• 分子式: C18H18F3N5
• 平均质量: 361.3642296
• 单一同位素质量: 361.15143026
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cn(nc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N5/c1-25-9-12(8-22-25)10-26-7-6-16-15(11-26)17(24-23-16)13-2-4-14(5-3-13)18(19,20)21/h2-5,8-9H,6-7,10-11H2,1H3,(H,23,24)
• InChIKey: PMBMPGRGLHOLFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94530946
• LogD (pH = 7.4): 2.6130028
• Log P: 3.013272
• 摩尔折射率: 105.8395 cm^3
• 极化性: 35.288803 Å^3
• 极化表面积: 49.74 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: 3.07
• LOG S: -4.95
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3