4-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,3,5-trimethyl-1H-pyrazole

• ChemBase编号: 334056
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(n(nc1C)C)C)CN1Cc2nc([nH]c2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1[nH]c2c(n1)CN(CC2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25N5O/c1-13-17(14(2)24(3)23-13)11-25-9-8-18-19(12-25)22-20(21-18)15-6-5-7-16(10-15)26-4/h5-7,10H,8-9,11-12H2,1-4H3,(H,21,22)
• InChIKey: UJHZLILMGBELQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18851806
• LogD (pH = 7.4): 1.7491004
• Log P: 1.9591962
• 摩尔折射率: 125.1528 cm^3
• 极化性: 39.69336 Å^3
• 极化表面积: 58.97 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: 2.19
• LOG S: -2.62
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4