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

• ChemBase编号: 591788
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n(nc1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1ncc(c1C)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N5O2/c1-12-14(8-20-23(12)2)9-24-6-5-16-15(10-24)19(22-21-16)13-3-4-17-18(7-13)26-11-25-17/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,21,22)
• InChIKey: YOFQVQGAIJRTQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07584478
• LogD (pH = 7.4): 1.579002
• Log P: 1.9582183
• 摩尔折射率: 110.7824 cm^3
• 极化性: 38.546852 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.45
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 3