6-chloro-3-{[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 604431
• 分子式: C26H31ClN4O4
• 平均质量: 499.00174
• 单一同位素质量: 498.20338317
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)Cc1c(=O)c2c(oc1)ccc(c2)Cl)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)Cc1coc2c(c1=O)cc(cc2)Cl)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H31ClN4O4/c1-17(2)5-8-31-22-6-7-29(14-18-16-35-23-4-3-19(27)13-20(23)25(18)32)15-21(22)24(28-31)26(33)30-9-11-34-12-10-30/h3-4,13,16-17H,5-12,14-15H2,1-2H3
• InChIKey: GSRTVDCQOPELNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-{[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 6-chloro-3-{[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}chromen-4-one
• 别名: 6-chloro-3-{[1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7120018
• LogD (pH = 7.4): 3.0502527
• Log P: 3.0568328
• 摩尔折射率: 146.7615 cm^3
• 极化性: 51.300873 Å^3
• 极化表面积: 76.9 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: 3.0
• LOG S: -4.14
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 5