N-cyclopentyl-5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 619771
• 分子式: C24H35N5O3
• 平均质量: 441.5664
• 单一同位素质量: 441.27399001
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c(onc1C)C)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CCc1c(C)noc1C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C24H35N5O3/c1-15(2)13-29-21-11-12-28(22(30)10-9-19-16(3)27-32-17(19)4)14-20(21)23(26-29)24(31)25-18-7-5-6-8-18/h15,18H,5-14H2,1-4H3,(H,25,31)
• InChIKey: UYXIWWNRCVUEFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.105654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3340876
• LogD (pH = 7.4): 2.3341415
• Log P: 2.3341422
• 摩尔折射率: 135.3394 cm^3
• 极化性: 46.406876 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -6.51
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6