5-{[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 624744
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(nc(c1)C)C)C1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1nn(c(c1)CN1CCc2c(C1)c(n[nH]2)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H23N5O2/c1-13-9-14(24(2)23-13)10-25-8-7-16-15(11-25)20(22-21-16)19-12-26-17-5-3-4-6-18(17)27-19/h3-6,9,19H,7-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: FFIGBVYGESHKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-{[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-dimethylpyrazole
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-yl)-5-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.232403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.02380919
• LogD (pH = 7.4): 1.4885085
• Log P: 1.6847531
• 摩尔折射率: 114.3637 cm^3
• 极化性: 39.0426 Å^3
• 极化表面积: 68.2 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.53
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 3