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

• ChemBase编号: 617206
• 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)Cc1cn(nc1)C)C1Oc2c(OC1)cccc2
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1)c(n[nH]2)C1COc2c(O1)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-23-9-13(8-20-23)10-24-7-6-15-14(11-24)19(22-21-15)18-12-25-16-4-2-3-5-17(16)26-18/h2-5,8-9,18H,6-7,10-12H2,1H3,(H,21,22)
• InChIKey: UPPKOMCQRGXZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 4-{[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methylpyrazole
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-yl)-5-[(1-methyl-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: 13.23243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.348123
• LogD (pH = 7.4): 1.2850876
• Log P: 1.6333817
• 摩尔折射率: 109.8947 cm^3
• 极化性: 37.28246 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: 1.7
• LOG S: -2.2
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 3