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

• ChemBase编号: 537724
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)OC)CC1CC1
• InChI: InChI=1S/C21H27N3O3/c1-3-27-21(25)20-18-14-23(12-16-5-4-6-17(11-16)26-2)10-9-19(18)24(22-20)13-15-7-8-15/h4-6,11,15H,3,7-10,12-14H2,1-2H3
• InChIKey: FLOCDOUNAYOPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-(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): 2.1258006
• LogD (pH = 7.4): 2.9358258
• Log P: 2.9672053
• 摩尔折射率: 116.2213 cm^3
• 极化性: 40.161167 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: -4.05
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5