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

• ChemBase编号: 441816
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)c1cc2c(OCCO2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H32N4O5/c1-17(2)5-8-29-20-6-7-28(24(30)18-3-4-21-22(15-18)34-14-13-33-21)16-19(20)23(26-29)25(31)27-9-11-32-12-10-27/h3-4,15,17H,5-14,16H2,1-2H3
• InChIKey: PPIOJKBJEMHGRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7441518
• LogD (pH = 7.4): 1.7441525
• Log P: 1.7441525
• 摩尔折射率: 138.6972 cm^3
• 极化性: 48.024826 Å^3
• 极化表面积: 86.13 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: 2.26
• LOG S: -4.1
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 4