methyl 5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase编号: 614505
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)c2c(n[nH]c2)C2CCCCC2)C(Cc2c(C1)[nH]cn2)C(=O)OC
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H23N5O3/c1-26-18(25)15-7-13-14(20-10-19-13)9-23(15)17(24)12-8-21-22-16(12)11-5-3-2-4-6-11/h8,10-11,15H,2-7,9H2,1H3,(H,19,20)(H,21,22)
• InChIKey: LVEDJMBLRLLPFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.059434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64332193
• LogD (pH = 7.4): 1.2287784
• Log P: 1.2518444
• 摩尔折射率: 95.1866 cm^3
• 极化性: 35.935715 Å^3
• 极化表面积: 103.97 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.24
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 4