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

• ChemBase编号: 756775
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)c1cc(ccc1)C)C1CC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C21H23N5/c1-14-3-2-4-17(9-14)21-22-10-15(11-23-21)12-26-8-7-19-18(13-26)20(25-24-19)16-5-6-16/h2-4,9-11,16H,5-8,12-13H2,1H3,(H,24,25)
• InChIKey: AYJGPJLERYFYDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-(3-methylphenyl)pyrimidine
• 别名: 3-cyclopropyl-5-{[2-(3-methylphenyl)pyrimidin-5-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): 1.4028661
• LogD (pH = 7.4): 3.078878
• Log P: 3.4850266
• 摩尔折射率: 115.3055 cm^3
• 极化性: 39.79123 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.45
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4