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

• ChemBase编号: 557772
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(c(n[nH]1)C)Cl)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18ClN5O2/c1-10-17(19)14(22-20-10)8-24-5-4-13-12(7-24)18(23-21-13)11-2-3-15-16(6-11)26-9-25-15/h2-3,6H,4-5,7-9H2,1H3,(H,20,22)(H,21,23)
• InChIKey: UTFVOEZGIQSGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-chloro-3-methyl-1H-pyrazole
• IUPAC传统名: 3-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-chloro-5-methyl-2H-pyrazole
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(4-chloro-3-methyl-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: 13.655732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6949714
• LogD (pH = 7.4): 2.1175478
• Log P: 2.290397
• 摩尔折射率: 99.6905 cm^3
• 极化性: 38.698467 Å^3
• 极化表面积: 79.06 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: 2
• Log P: 2.87
• LOG S: -3.35
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 3