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

• ChemBase编号: 330530
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(ccc1)C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C22H29N5O3/c1-16-4-3-5-17(14-16)22(29)27-8-6-19-18(15-27)20(24-25(19)2)21(28)23-7-9-26-10-12-30-13-11-26/h3-5,14H,6-13,15H2,1-2H3,(H,23,28)
• InChIKey: MMGKWOWAEVDDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(3-methylbenzoyl)-N-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-methyl-5-(3-methylbenzoyl)-N-[2-(morpholin-4-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-methyl-5-(3-methylbenzoyl)-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): 0.4472639
• LogD (pH = 7.4): 0.91753334
• Log P: 0.9284917
• 摩尔折射率: 127.4812 cm^3
• 极化性: 43.286175 Å^3
• 极化表面积: 79.7 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: 1.14
• LOG S: -3.73
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5