5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 585287
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c12c(nn(c1CCN(C(=O)c1oc(cc1)c1ccc(cc1)OC)C2)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C26H31N5O5/c1-29-21-9-11-31(26(33)23-8-7-22(36-23)18-3-5-19(34-2)6-4-18)17-20(21)24(28-29)25(32)27-10-12-30-13-15-35-16-14-30/h3-8H,9-17H2,1-2H3,(H,27,32)
• InChIKey: PNMQOECYJXFXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[5-(4-methoxyphenyl)-2-furoyl]-1-methyl-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.987254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4036451
• LogD (pH = 7.4): 0.8739138
• Log P: 0.8848722
• 摩尔折射率: 146.3078 cm^3
• 极化性: 51.859455 Å^3
• 极化表面积: 102.07 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: 8
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.84
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 6