4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3-propyl-1H-pyrazole

• ChemBase编号: 414588
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccc(cc2)OC)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H23N5O2/c1-3-4-16-15(11-21-24-16)20(26)25-10-9-17-18(12-25)23-19(22-17)13-5-7-14(27-2)8-6-13/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: ACQZSNPOJCOSCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.280224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8761251
• LogD (pH = 7.4): 2.1330013
• Log P: 2.137659
• 摩尔折射率: 114.3441 cm^3
• 极化性: 39.400288 Å^3
• 极化表面积: 86.9 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: 2.19
• LOG S: -3.73
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5