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

• ChemBase编号: 548020
• 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(nn(c1C)C)C
• Canonical SMILES: COc1ccc(cc1)c1[nH]c2c(n1)CN(CC2)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-18(13(2)24(3)23-12)20(26)25-10-9-16-17(11-25)22-19(21-16)14-5-7-15(27-4)8-6-14/h5-8H,9-11H2,1-4H3,(H,21,22)
• InChIKey: ZIINSGTWMOGVGT-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]-1,3,5-trimethyl-1H-pyrazole
• IUPAC传统名: 4-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3,5-trimethylpyrazole
• 别名: 2-(4-methoxyphenyl)-5-[(1,3,5-trimethyl-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: 11.80445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0539219
• LogD (pH = 7.4): 1.3111699
• Log P: 1.315792
• 摩尔折射率: 125.4819 cm^3
• 极化性: 39.24284 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.09
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3