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

• ChemBase编号: 700906
• 分子式: C22H32N6O3S2
• 平均质量: 492.65788
• 单一同位素质量: 492.19773091
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)SC)C2)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1csc(n1)SC)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C22H32N6O3S2/c1-4-26-8-5-6-15(26)12-23-20(29)19-16-13-27(21(30)17-14-33-22(24-17)32-3)9-7-18(16)28(25-19)10-11-31-2/h14-15H,4-13H2,1-3H3,(H,23,29)
• InChIKey: DWIMHWWQHKVZQI-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-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-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-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-5-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.72982144
• Log P: 1.766078
• 摩尔折射率: 143.4374 cm^3
• 极化性: 49.816067 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.973181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0340984

Provided by Chembridge

• Log P: 1.85
• LOG S: -4.89
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1