ethyl 1-[(3-methoxyphenyl)methyl]-5-(2-methylpropanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 368160
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)C)Cc1cc(OC)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H27N3O4/c1-5-28-21(26)19-17-13-23(20(25)14(2)3)10-9-18(17)24(22-19)12-15-7-6-8-16(11-15)27-4/h6-8,11,14H,5,9-10,12-13H2,1-4H3
• InChIKey: LJDWUVWCPQKBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-methoxyphenyl)methyl]-5-(2-methylpropanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3-methoxyphenyl)methyl]-5-(2-methylpropanoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-isobutyryl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6570442
• LogD (pH = 7.4): 2.6570444
• Log P: 2.6570444
• 摩尔折射率: 117.7519 cm^3
• 极化性: 40.668957 Å^3
• 极化表面积: 73.66 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: 0
• Log P: 1.94
• LOG S: -4.29
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3