3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-5-(1-methoxypropan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 834069
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: c12c(n[nH]c1CCN(C2)C(COC)C)c1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: COCC(N1CCc2c(C1)c(n[nH]2)c1cccc2c1OC(O2)(F)F)C
• InChI: InChI=1S/C17H19F2N3O3/c1-10(9-23-2)22-7-6-13-12(8-22)15(21-20-13)11-4-3-5-14-16(11)25-17(18,19)24-14/h3-5,10H,6-9H2,1-2H3,(H,20,21)
• InChIKey: JLZYMXDZEUHDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-5-(1-methoxypropan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methoxypropan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(2-methoxy-1-methylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.090488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92664886
• LogD (pH = 7.4): 2.687736
• Log P: 3.3686678
• 摩尔折射率: 85.6489 cm^3
• 极化性: 34.3143 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.1
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4