3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

• ChemBase编号: 708290
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(OCCO2)cc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H20N4O2/c23-12-15-2-1-3-17(10-15)22-18-14-26(7-6-19(18)24-25-22)13-16-4-5-20-21(11-16)28-9-8-27-20/h1-5,10-11H,6-9,13-14H2,(H,24,25)
• InChIKey: HMPRSWWGUHZQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• IUPAC传统名: 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• 别名: 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.356759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0731244
• LogD (pH = 7.4): 2.7156594
• Log P: 3.0767922
• 摩尔折射率: 107.6414 cm^3
• 极化性: 41.903214 Å^3
• 极化表面积: 74.17 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: 3.46
• LOG S: -4.12
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3