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

• ChemBase编号: 594936
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(ccn1)C(C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(n1ccnc1CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H25N5/c1-16(2)28-13-11-24-22(28)15-27-12-10-21-20(14-27)23(26-25-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,11,13,16H,10,12,14-15H2,1-2H3,(H,25,26)
• InChIKey: RBMLSUXFSVCUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(propan-2-yl)-1H-imidazole
• IUPAC传统名: 1-isopropyl-2-{[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}imidazole
• 别名: 5-[(1-isopropyl-1H-imidazol-2-yl)methyl]-3-(1-naphthyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.311828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2959466
• LogD (pH = 7.4): 3.5464122
• Log P: 3.6487958
• 摩尔折射率: 113.7585 cm^3
• 极化性: 45.64515 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.43
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4