ethyl 4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate

• ChemBase编号: 719876
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CCN(C(=O)OCC)CC1)c1c[nH]nc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C17H24N6O2/c1-2-25-17(24)22-6-3-13(4-7-22)23-8-5-14-15(11-23)21-16(20-14)12-9-18-19-10-12/h9-10,13H,2-8,11H2,1H3,(H,18,19)(H,20,21)
• InChIKey: KDZGSRJQSWWQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.576744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7320467
• LogD (pH = 7.4): -0.13960595
• Log P: 0.16758642
• 摩尔折射率: 105.2143 cm^3
• 极化性: 36.385555 Å^3
• 极化表面积: 90.14 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: 0.88
• LOG S: -1.46
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4