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

• ChemBase编号: 574267
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1noc3c1CCCC3)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1noc2c1CCCC2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H33N5O4/c1-16(2)7-10-29-19-8-9-28(24(31)22-17-5-3-4-6-20(17)33-26-22)15-18(19)21(25-29)23(30)27-11-13-32-14-12-27/h16H,3-15H2,1-2H3
• InChIKey: ORNRBPGDNRXXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-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-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.197763
• LogD (pH = 7.4): 2.1977637
• Log P: 2.1977637
• 摩尔折射率: 136.3235 cm^3
• 极化性: 46.217335 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.7
• LOG S: -4.66
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 4