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

• ChemBase编号: 425553
• 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)c2cc(OC)ccc2)c(n(nc1)CC)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C20H23N5O2/c1-4-25-13(2)16(11-21-25)20(26)24-9-8-17-18(12-24)23-19(22-17)14-6-5-7-15(10-14)27-3/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,22,23)
• InChIKey: WNRVNJKJIMAQHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3249216
• LogD (pH = 7.4): 1.5376273
• Log P: 1.5412297
• 摩尔折射率: 125.639 cm^3
• 极化性: 39.325188 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 1.51
• LOG S: -3.15
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4