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

• ChemBase编号: 313360
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c12c(n[nH]c1CCN(c1nc(nc(n3nccc3)c1)C)C2)C1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)N1CCc2c(C1)c(n[nH]2)C1CCCC1
• InChI: InChI=1S/C19H23N7/c1-13-21-17(11-18(22-13)26-9-4-8-20-26)25-10-7-16-15(12-25)19(24-23-16)14-5-2-3-6-14/h4,8-9,11,14H,2-3,5-7,10,12H2,1H3,(H,23,24)
• InChIKey: SVNRLGYKOXCUDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.690224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.354225
• LogD (pH = 7.4): 3.430706
• Log P: 3.4998348
• 摩尔折射率: 103.5542 cm^3
• 极化性: 37.365532 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.01
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3