5-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 354611
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)C(=O)Cc1c(onc1C)C)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)Cc1c(C)noc1C)C(=O)N(C)C
• InChI: InChI=1S/C25H31N5O4/c1-16-20(17(2)34-27-16)14-23(31)29-12-11-22-21(15-29)24(25(32)28(3)4)26-30(22)13-10-18-6-8-19(33-5)9-7-18/h6-9H,10-15H2,1-5H3
• InChIKey: IIDFEDUYAAFTJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3696595
• LogD (pH = 7.4): 1.3697071
• Log P: 1.3697077
• 摩尔折射率: 141.3085 cm^3
• 极化性: 48.127544 Å^3
• 极化表面积: 93.7 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: 7
• 质子供体: 0
• Log P: 1.68
• LOG S: -4.72
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6