1-(2-ethoxyethyl)-3-methyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 445328
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)C
• InChI: InChI=1S/C18H23N7O2/c1-3-27-7-6-25-16(8-12(2)23-25)18(26)24-5-4-14-15(11-24)22-17(21-14)13-9-19-20-10-13/h8-10H,3-7,11H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: NINYWFWUKOSWFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30182615
• LogD (pH = 7.4): -0.19373782
• Log P: -0.19208057
• 摩尔折射率: 123.226 cm^3
• 极化性: 38.03511 Å^3
• 极化表面积: 104.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.56
• 极化表面积: 104.72 Å^2
• 可自由旋转的化学键: 6