2-{4-[3-(cyclopentylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-imidazol-1-yl}-6-methylpyridine

• ChemBase编号: 583452
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(ncn(c1)c1nc(ccc1)C)C(=O)N1Cc2c(n[nH]c2CC1)CC1CCCC1
• Canonical SMILES: Cc1cccc(n1)n1cnc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)CC1CCCC1
• InChI: InChI=1S/C22H26N6O/c1-15-5-4-8-21(24-15)28-13-20(23-14-28)22(29)27-10-9-18-17(12-27)19(26-25-18)11-16-6-2-3-7-16/h4-5,8,13-14,16H,2-3,6-7,9-12H2,1H3,(H,25,26)
• InChIKey: PUSTTXDMYITLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(cyclopentylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-imidazol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{4-[3-(cyclopentylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]imidazol-1-yl}-6-methylpyridine
• 别名: 3-(cyclopentylmethyl)-5-{[1-(6-methylpyridin-2-yl)-1H-imidazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.4342575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5809402
• LogD (pH = 7.4): 2.6758041
• Log P: 2.6771588
• 摩尔折射率: 122.6196 cm^3
• 极化性: 41.890427 Å^3
• 极化表面积: 79.7 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: 2.5
• LOG S: -4.18
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4