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

• ChemBase编号: 605429
• 分子式: C22H30N4O5
• 平均质量: 430.4974
• 单一同位素质量: 430.22162008
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1oc(cc1)OC)C2)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1)c(nn2CCC(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H30N4O5/c1-15(2)6-9-26-17-7-8-25(21(27)18-4-5-19(29-3)31-18)14-16(17)20(23-26)22(28)24-10-12-30-13-11-24/h4-5,15H,6-14H2,1-3H3
• InChIKey: LIQQVQACCKXCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-methoxyfuran-2-carbonyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(5-methoxyfuran-2-carbonyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-(5-methoxy-2-furoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2228857
• LogD (pH = 7.4): 1.2228863
• Log P: 1.2228863
• 摩尔折射率: 125.8472 cm^3
• 极化性: 43.150536 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.42
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4