3-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 715276
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1c(=O)[nH]c3c(c1)CCCC3)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1cc2CCCCc2[nH]c1=O)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H35N5O4/c1-17(2)7-10-31-22-8-9-30(16-20(22)23(28-31)26(34)29-11-13-35-14-12-29)25(33)19-15-18-5-3-4-6-21(18)27-24(19)32/h15,17H,3-14,16H2,1-2H3,(H,27,32)
• InChIKey: NKURNUGMVJKTEF-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]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.963376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1530932
• LogD (pH = 7.4): 1.1529902
• Log P: 1.1530954
• 摩尔折射率: 145.9691 cm^3
• 极化性: 50.16662 Å^3
• 极化表面积: 96.77 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: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -5.53
• 极化表面积: 100.53 Å^2
• 可自由旋转的化学键: 4