1-benzyl-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 384246
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: c12c(nn(c1CCN(C(=O)C1=C(OCCO1)C)C2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1
• InChI: InChI=1S/C24H25N5O4S/c1-16-22(33-11-10-32-16)24(31)28-9-7-19-18(15-28)21(23(30)26-13-20-25-8-12-34-20)27-29(19)14-17-5-3-2-4-6-17/h2-6,8,12H,7,9-11,13-15H2,1H3,(H,26,30)
• InChIKey: YDMDQXKJEWPZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.692019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7151527
• LogD (pH = 7.4): 0.7153467
• Log P: 0.7153494
• 摩尔折射率: 140.3818 cm^3
• 极化性: 48.084026 Å^3
• 极化表面积: 98.58 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: 1.55
• LOG S: -6.34
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6