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

• ChemBase编号: 494385
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c12c([nH]nc1CCc1ccccc1)CCN(C2)Cc1c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)CN1CCc2c(C1)c(n[nH]2)CCc1ccccc1)C
• InChI: InChI=1S/C22H29N5/c1-3-12-27-15-19(17(2)25-27)14-26-13-11-22-20(16-26)21(23-24-22)10-9-18-7-5-4-6-8-18/h4-8,15H,3,9-14,16H2,1-2H3,(H,23,24)
• InChIKey: QFJNGVSTMZPZCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.776268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4808718
• LogD (pH = 7.4): 3.139652
• Log P: 3.523327
• 摩尔折射率: 122.8801 cm^3
• 极化性: 41.953197 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.84
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7