5-(4-tert-butylbenzoyl)-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 363570
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(C(C)(C)C)cc1)CCOC)C(=O)NCc1cnccc1
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)C(C)(C)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C27H33N5O3/c1-27(2,3)21-9-7-20(8-10-21)26(34)31-13-11-23-22(18-31)24(30-32(23)14-15-35-4)25(33)29-17-19-6-5-12-28-16-19/h5-10,12,16H,11,13-15,17-18H2,1-4H3,(H,29,33)
• InChIKey: WBSQAUYPCNXSEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-tert-butylbenzoyl)-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(4-tert-butylbenzoyl)-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(4-tert-butylbenzoyl)-1-(2-methoxyethyl)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.899792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5472796
• LogD (pH = 7.4): 2.618794
• Log P: 2.6198077
• 摩尔折射率: 147.5115 cm^3
• 极化性: 51.159817 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -6.47
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7