4-[1-(3-methylbutyl)-5-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 786307
• 分子式: C24H30N6O3S
• 平均质量: 482.5984
• 单一同位素质量: 482.21000985
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1cc(n[nH]1)c1cscc1)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1[nH]nc(c1)c1cscc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H30N6O3S/c1-16(2)3-7-30-21-4-6-29(23(31)20-13-19(25-26-20)17-5-12-34-15-17)14-18(21)22(27-30)24(32)28-8-10-33-11-9-28/h5,12-13,15-16H,3-4,6-11,14H2,1-2H3,(H,25,26)
• InChIKey: WQBSEDNKSWJCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylbutyl)-5-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-methylbutyl)-5-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.236103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2686317
• LogD (pH = 7.4): 2.2625892
• Log P: 2.2687228
• 摩尔折射率: 143.1747 cm^3
• 极化性: 50.114635 Å^3
• 极化表面积: 96.35 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: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -6.39
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5