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

• ChemBase编号: 400657
• 分子式: C25H38N6O4
• 平均质量: 486.60702
• 单一同位素质量: 486.29545373
• SMILES: c12c(nn(c1CCN(C(=O)c1noc(c1)CC(C)C)C2)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1noc(c1)CC(C)C)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C25H38N6O4/c1-5-29-9-6-7-18(29)15-26-24(32)23-20-16-30(10-8-22(20)31(27-23)11-12-34-4)25(33)21-14-19(35-28-21)13-17(2)3/h14,17-18H,5-13,15-16H2,1-4H3,(H,26,32)
• InChIKey: URVQOMNOUABGLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.973181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1871414
• LogD (pH = 7.4): 0.5767784
• Log P: 1.613035
• 摩尔折射率: 146.2621 cm^3
• 极化性: 50.369522 Å^3
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.92
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 7