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

• ChemBase编号: 840280
• 分子式: C23H26ClN5O2
• 平均质量: 439.93784
• 单一同位素质量: 439.17750278
• SMILES: c12c(nn(c1CCN(C2)Cc1n(c2ncc(cc2)Cl)ccc1)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccn1c1ccc(cn1)Cl)CC1CC1
• InChI: InChI=1S/C23H26ClN5O2/c1-2-31-23(30)22-19-15-27(11-9-20(19)29(26-22)13-16-5-6-16)14-18-4-3-10-28(18)21-8-7-17(24)12-25-21/h3-4,7-8,10,12,16H,2,5-6,9,11,13-15H2,1H3
• InChIKey: YDIBUWXNPBAJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-(cyclopropylmethyl)-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): 3.295384
• LogD (pH = 7.4): 3.9662893
• Log P: 3.987226
• 摩尔折射率: 142.3494 cm^3
• 极化性: 45.94132 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: 4.26
• LOG S: -5.85
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6