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

• ChemBase编号: 682860
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(nn(c1CCN(C2)CC1CC1)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)CC1CC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O3/c1-3-27-21(25)20-18-14-23(12-15-4-5-15)11-10-19(18)24(22-20)13-16-6-8-17(26-2)9-7-16/h6-9,15H,3-5,10-14H2,1-2H3
• InChIKey: BTKPJZVFAWLZJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(cyclopropylmethyl)-1-(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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2843995
• LogD (pH = 7.4): 2.7623453
• Log P: 2.9672053
• 摩尔折射率: 116.2213 cm^3
• 极化性: 40.161842 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.07
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5