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

• ChemBase编号: 595760
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)OC)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H29N3O4/c1-4-32-25(29)24-22-17-27(15-18-5-9-20(30-2)10-6-18)14-13-23(22)28(26-24)16-19-7-11-21(31-3)12-8-19/h5-12H,4,13-17H2,1-3H3
• InChIKey: JYGJKPWGXVEUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1,5-bis[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1,5-bis[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1,5-bis(4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9008095
• LogD (pH = 7.4): 3.7211244
• Log P: 3.7534297
• 摩尔折射率: 135.3551 cm^3
• 极化性: 47.47275 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.52
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5