4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-(2-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 423971
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cn(nc1)c1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C20H23N5O/c1-26-19-5-3-2-4-18(19)25-12-14(10-21-25)11-24-9-8-17-16(13-24)20(23-22-17)15-6-7-15/h2-5,10,12,15H,6-9,11,13H2,1H3,(H,22,23)
• InChIKey: WGMAJCGCYQELAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-(2-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-(2-methoxyphenyl)pyrazole
• 别名: 3-cyclopropyl-5-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4840244
• LogD (pH = 7.4): 2.1374447
• Log P: 2.5138016
• 摩尔折射率: 103.0138 cm^3
• 极化性: 39.12336 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.22
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5