4-[3-(4-propylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]morpholine

• ChemBase编号: 715387
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(n[nH]c2CCN(C(=O)N2CCOCC2)C1)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c1-2-3-15-4-6-16(7-5-15)19-17-14-24(9-8-18(17)21-22-19)20(25)23-10-12-26-13-11-23/h4-7H,2-3,8-14H2,1H3,(H,21,22)
• InChIKey: FVGPCXRNJDXCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-propylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]morpholine
• IUPAC传统名: 4-[3-(4-propylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]morpholine
• 别名: 5-(morpholin-4-ylcarbonyl)-3-(4-propylphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.095763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5077493
• LogD (pH = 7.4): 2.5078483
• Log P: 2.5078497
• 摩尔折射率: 102.4088 cm^3
• 极化性: 39.83468 Å^3
• 极化表面积: 61.46 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: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.99
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3