3-cyclohexyl-4-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1H-pyrazole

• ChemBase编号: 479915
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2occc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C20H25N5O/c1-2-5-14(6-3-1)18-16(11-23-24-18)20-19-17(21-13-22-19)8-9-25(20)12-15-7-4-10-26-15/h4,7,10-11,13-14,20H,1-3,5-6,8-9,12H2,(H,21,22)(H,23,24)
• InChIKey: DKHGKFBIDLCZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-4-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1H-pyrazole
• IUPAC传统名: 3-cyclohexyl-4-[5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1H-pyrazole
• 别名: 4-(3-cyclohexyl-1H-pyrazol-4-yl)-5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.929796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9746492
• LogD (pH = 7.4): 2.823205
• Log P: 2.879038
• 摩尔折射率: 101.1733 cm^3
• 极化性: 38.31846 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.65
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4