ethyl 5-{[3-(cyclopentylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 753838
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c([nH]c(=O)[nH]1)CN1Cc2c(n[nH]c2CC1)CC1CCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCc2c(C1)c(n[nH]2)CC1CCCC1
• InChI: InChI=1S/C19H27N5O3/c1-2-27-18(25)17-16(20-19(26)21-17)11-24-8-7-14-13(10-24)15(23-22-14)9-12-5-3-4-6-12/h12H,2-11H2,1H3,(H,22,23)(H2,20,21,26)
• InChIKey: GBCWALKMEAAYAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[3-(cyclopentylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[3-(cyclopentylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-{[3-(cyclopentylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.848865
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2672995
• LogD (pH = 7.4): 1.5878824
• Log P: 1.6084464
• 摩尔折射率: 103.6225 cm^3
• 极化性: 38.688934 Å^3
• 极化表面积: 99.35 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: 5
• 质子供体: 3
• Log P: 2.99
• LOG S: -4.48
• 极化表面积: 106.87 Å^2
• 可自由旋转的化学键: 7