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

• ChemBase编号: 772385
• 分子式: C25H37N5O3S
• 平均质量: 487.65798
• 单一同位素质量: 487.26171107
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCc1sccc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)CCCc1cccs1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C25H37N5O3S/c1-3-28-12-5-7-19(28)17-26-25(32)24-21-18-29(13-11-22(21)30(27-24)14-15-33-2)23(31)10-4-8-20-9-6-16-34-20/h6,9,16,19H,3-5,7-8,10-15,17-18H2,1-2H3,(H,26,32)
• InChIKey: XSWCHXGRIQJMTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.973271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60903287
• LogD (pH = 7.4): 1.154886
• Log P: 2.1911519
• 摩尔折射率: 146.6661 cm^3
• 极化性: 51.44668 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.96
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9