3-cyclohexyl-4-{[4-(1H-imidazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole

• ChemBase编号: 400453
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: N1(C(c2c([nH]cn2)CC1)c1nc[nH]c1)Cc1c(n[nH]c1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1CN1CCc2c(C1c1nc[nH]c1)nc[nH]2
• InChI: InChI=1S/C19H25N7/c1-2-4-13(5-3-1)17-14(8-24-25-17)10-26-7-6-15-18(23-12-22-15)19(26)16-9-20-11-21-16/h8-9,11-13,19H,1-7,10H2,(H,20,21)(H,22,23)(H,24,25)
• InChIKey: CTWNDINFSMQECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-4-{[4-(1H-imidazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-cyclohexyl-4-{[4-(1H-imidazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole
• 别名: 5-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(1H-imidazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.537068
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8324427
• LogD (pH = 7.4): 2.0241914
• Log P: 2.0861719
• 摩尔折射率: 101.3652 cm^3
• 极化性: 38.269802 Å^3
• 极化表面积: 89.28 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: 3
• Log P: 0.66
• LOG S: -1.32
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 4