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

• ChemBase编号: 759125
• 分子式: C16H16F2N4O3
• 平均质量: 350.3200464
• 单一同位素质量: 350.11904683
• SMILES: c12c(n[nH]c2CCN(C(=O)N(C)C)C1)c1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc2c1OC(O2)(F)F)N(C)C
• InChI: InChI=1S/C16H16F2N4O3/c1-21(2)15(23)22-7-6-11-10(8-22)13(20-19-11)9-4-3-5-12-14(9)25-16(17,18)24-12/h3-5H,6-8H2,1-2H3,(H,19,20)
• InChIKey: QWYLBJHCBNMRHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.418902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3397336
• LogD (pH = 7.4): 2.3397684
• Log P: 2.3397691
• 摩尔折射率: 82.9279 cm^3
• 极化性: 32.7496 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.86
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 1