3-[5-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)furan-2-yl]-1H-pyrazole

• ChemBase编号: 412270
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12C(N(Cc3oc(c4n[nH]cc4)cc3)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1N(CCc2c1nc[nH]2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C21H21N5O/c1-2-4-15(5-3-1)12-19-21-18(22-14-23-21)9-11-26(19)13-16-6-7-20(27-16)17-8-10-24-25-17/h1-8,10,14,19H,9,11-13H2,(H,22,23)(H,24,25)
• InChIKey: FADNDXDHJVUGKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.788016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8594239
• LogD (pH = 7.4): 2.468018
• Log P: 2.8759038
• 摩尔折射率: 104.7763 cm^3
• 极化性: 40.82403 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.28
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5