N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[2-(4-methylphenoxy)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 852964
• 分子式: C26H37N5O4
• 平均质量: 483.60308
• 单一同位素质量: 483.28455469
• SMILES: c12c(nn(c1CCN(C2)C(=O)COc1ccc(cc1)C)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)COc1ccc(cc1)C)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C26H37N5O4/c1-4-29-12-5-6-20(29)16-27-26(33)25-22-17-30(13-11-23(22)31(28-25)14-15-34-3)24(32)18-35-21-9-7-19(2)8-10-21/h7-10,20H,4-6,11-18H2,1-3H3,(H,27,33)
• InChIKey: MAOROCOBOHPYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[2-(4-methylphenoxy)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[2-(4-methylphenoxy)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-5-[(4-methylphenoxy)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.97208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2150654
• LogD (pH = 7.4): 0.54885346
• Log P: 1.5851183
• 摩尔折射率: 146.7016 cm^3
• 极化性: 51.543602 Å^3
• 极化表面积: 88.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.15
• 极化表面积: 88.93 Å^2