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

• ChemBase编号: 774834
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc([nH]c1)C)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1c[nH]c(n1)C)C
• InChI: InChI=1S/C14H21N5/c1-9(2)14-12-8-19(5-4-13(12)17-18-14)7-11-6-15-10(3)16-11/h6,9H,4-5,7-8H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: DQJYLJYCRAUQSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.420654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.97689456
• LogD (pH = 7.4): 0.84041005
• Log P: 1.1354468
• 摩尔折射率: 76.8644 cm^3
• 极化性: 28.829237 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 0.35
• LOG S: -1.69
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3