3-(4-tert-butylphenyl)-5-(oxolan-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 699873
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c12c(n[nH]c1CCN(C2)CC1COCC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1n[nH]c2c1CN(CC2)CC1COCC1)(C)C
• InChI: InChI=1S/C21H29N3O/c1-21(2,3)17-6-4-16(5-7-17)20-18-13-24(10-8-19(18)22-23-20)12-15-9-11-25-14-15/h4-7,15H,8-14H2,1-3H3,(H,22,23)
• InChIKey: RZOZSDKEHFTDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylphenyl)-5-(oxolan-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(4-tert-butylphenyl)-5-(oxolan-3-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(4-tert-butylphenyl)-5-(tetrahydro-3-furanylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.418193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76399803
• LogD (pH = 7.4): 2.530253
• Log P: 3.5469215
• 摩尔折射率: 103.6094 cm^3
• 极化性: 40.826332 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.98
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4