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

• ChemBase编号: 507691
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(onc1C)C)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1c(C)noc1C)CC
• InChI: InChI=1S/C24H29N5O4/c1-5-29-21-10-11-28(22(30)12-19-15(2)27-33-16(19)3)14-20(21)23(26-29)24(31)25-13-17-6-8-18(32-4)9-7-17/h6-9H,5,10-14H2,1-4H3,(H,25,31)
• InChIKey: XSNIEJGJARTACN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2141302
• LogD (pH = 7.4): 1.2141776
• Log P: 1.2141783
• 摩尔折射率: 136.4054 cm^3
• 极化性: 46.366512 Å^3
• 极化表面积: 102.49 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: 1
• Log P: 2.38
• LOG S: -5.61
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5