5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 330222
• 分子式: C19H18F3N3O3
• 平均质量: 393.3597296
• 单一同位素质量: 393.13002611
• SMILES: c12c(n[nH]c2CCN(C(=O)C2=C(OCCO2)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O3/c1-11-17(28-9-8-27-11)18(26)25-7-6-15-14(10-25)16(24-23-15)12-2-4-13(5-3-12)19(20,21)22/h2-5H,6-10H2,1H3,(H,23,24)
• InChIKey: VKNIAAMSELCHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.062532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8614331
• LogD (pH = 7.4): 1.8615241
• Log P: 1.8615253
• 摩尔折射率: 98.54 cm^3
• 极化性: 36.620758 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.71
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2