1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methoxypropan-1-one

• ChemBase编号: 377792
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCOC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-28-15-13-21(27)26-14-12-20-19(16-26)23(25-24-20)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,22H,12-16H2,1H3,(H,24,25)
• InChIKey: IIICVURUWMZKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methoxypropan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methoxypropan-1-one
• 别名: 3-(diphenylmethyl)-5-(3-methoxypropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• Log P: 2.31
• LOG S: -4.84
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 110.9925 cm^3
• 极化性: 42.13802 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.05607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8821676
• LogD (pH = 7.4): 2.8822987
• Log P: 2.8823006