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

• ChemBase编号: 382557
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(c2occc2)ccc1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)c1ccco1)C)NCCN1CCOCC1
• InChI: InChI=1S/C25H29N5O4/c1-28-21-7-9-30(25(32)19-5-2-4-18(16-19)22-6-3-13-34-22)17-20(21)23(27-28)24(31)26-8-10-29-11-14-33-15-12-29/h2-6,13,16H,7-12,14-15,17H2,1H3,(H,26,31)
• InChIKey: QWJFKQDJANJRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(furan-2-yl)benzoyl]-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-[3-(furan-2-yl)benzoyl]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(2-furyl)benzoyl]-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: 13.987263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64131457
• LogD (pH = 7.4): 1.111584
• Log P: 1.1225424
• 摩尔折射率: 139.9671 cm^3
• 极化性: 49.321663 Å^3
• 极化表面积: 92.84 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: 1
• Log P: 1.92
• LOG S: -4.51
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 6