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

• ChemBase编号: 591067
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)c1ccc(n2nccc2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)n1cccn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H32N6O3/c1-19(2)8-13-32-23-9-12-30(18-22(23)24(28-32)26(34)29-14-16-35-17-15-29)25(33)20-4-6-21(7-5-20)31-11-3-10-27-31/h3-7,10-11,19H,8-9,12-18H2,1-2H3
• InChIKey: VMZJFRHKRXOJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylbutyl)-5-[4-(1H-pyrazol-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-methylbutyl)-5-[4-(pyrazol-1-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-[4-(1H-pyrazol-1-yl)benzoyl]-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): 2.3167806
• LogD (pH = 7.4): 2.3168378
• Log P: 2.3168385
• 摩尔折射率: 146.1015 cm^3
• 极化性: 50.743412 Å^3
• 极化表面积: 85.49 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: 2.62
• LOG S: -5.33
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 5