ethyl 4-[3-(cyclopropylcarbamoyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate

• ChemBase编号: 822236
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: c12c(nn(c1CCN(C2)C1CCN(C(=O)OCC)CC1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)NC1CC1
• InChI: InChI=1S/C26H35N5O4/c1-3-35-26(33)29-12-9-20(10-13-29)30-14-11-23-22(17-30)24(25(32)27-19-7-8-19)28-31(23)16-18-5-4-6-21(15-18)34-2/h4-6,15,19-20H,3,7-14,16-17H2,1-2H3,(H,27,32)
• InChIKey: OXUZNJCDHUAFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(cyclopropylcarbamoyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(cyclopropylcarbamoyl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[3-[(cyclopropylamino)carbonyl]-1-(3-methoxybenzyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.213339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2137662
• LogD (pH = 7.4): 1.4311817
• Log P: 1.7960235
• 摩尔折射率: 144.7862 cm^3
• 极化性: 50.819447 Å^3
• 极化表面积: 88.93 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: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -6.4
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5