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

• ChemBase编号: 438278
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c12c(cnn1cc(cn2)CN1Cc2c(n[nH]c2CC1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C22H24N6/c1-15(2)21-19-14-27(9-8-20(19)25-26-21)12-16-10-23-22-18(11-24-28(22)13-16)17-6-4-3-5-7-17/h3-7,10-11,13,15H,8-9,12,14H2,1-2H3,(H,25,26)
• InChIKey: YQZLFXCWZLXOEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.730864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3861225
• LogD (pH = 7.4): 3.0234659
• Log P: 3.3763323
• 摩尔折射率: 122.8429 cm^3
• 极化性: 43.292004 Å^3
• 极化表面积: 62.11 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: 2.02
• LOG S: -2.63
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4