3-[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 357597
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(n[nH]c2CC1)CC1CCCCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCc2c(C1)c(n[nH]2)CC1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(20-15-8-4-5-9-19(15)27-24-20)25-11-10-17-16(13-25)18(23-22-17)12-14-6-2-1-3-7-14/h14H,1-13H2,(H,22,23)
• InChIKey: AGPROVQIKBYDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[3-(cyclohexylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-(cyclohexylmethyl)-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.4342575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4307485
• LogD (pH = 7.4): 3.431294
• Log P: 3.4313009
• 摩尔折射率: 105.4798 cm^3
• 极化性: 38.932163 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.85
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3