1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-methylphenoxy)ethan-1-one

• ChemBase编号: 745691
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)COc1ccc(cc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)COc1ccc(cc1)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H34N4O4/c1-18(2)8-11-29-22-9-10-28(23(30)17-33-20-6-4-19(3)5-7-20)16-21(22)24(26-29)25(31)27-12-14-32-15-13-27/h4-7,18H,8-17H2,1-3H3
• InChIKey: KMRGILHLVJRCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone
• 别名: 1-(3-methylbutyl)-5-[(4-methylphenoxy)acetyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 16.538342
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4071698
• LogD (pH = 7.4): 2.4071705
• Log P: 2.4071705
• 摩尔折射率: 138.0726 cm^3
• 极化性: 48.177765 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.13
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6