ethyl 1-(prop-2-en-1-yl)-5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 451456
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c12c(nn(c1CCN(C2)Cc1n(ccc1)c1cnccc1)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)Cc1cccn1c1cccnc1)C(=O)OCC
• InChI: InChI=1S/C22H25N5O2/c1-3-11-27-20-9-13-25(16-19(20)21(24-27)22(28)29-4-2)15-18-8-6-12-26(18)17-7-5-10-23-14-17/h3,5-8,10,12,14H,1,4,9,11,13,15-16H2,2H3
• InChIKey: SZHNNIJILTUNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(prop-2-en-1-yl)-5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(prop-2-en-1-yl)-5-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): 1.8181665
• LogD (pH = 7.4): 2.7085867
• Log P: 2.7393963
• 摩尔折射率: 134.4518 cm^3
• 极化性: 43.452164 Å^3
• 极化表面积: 65.18 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: 0
• Log P: 3.32
• LOG S: -3.93
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6