5-tert-butyl-3-{5-[(3,4-difluorophenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrazole

• ChemBase编号: 366323
• 分子式: C20H23F2N5
• 平均质量: 371.4269264
• 单一同位素质量: 371.1921522
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cc(c(cc2)F)F)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: Fc1cc(ccc1F)CN1CCc2c(C1c1n[nH]c(c1)C(C)(C)C)nc[nH]2
• InChI: InChI=1S/C20H23F2N5/c1-20(2,3)17-9-16(25-26-17)19-18-15(23-11-24-18)6-7-27(19)10-12-4-5-13(21)14(22)8-12/h4-5,8-9,11,19H,6-7,10H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: PUBTZCLVBJLXNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.863598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9198713
• LogD (pH = 7.4): 3.6662765
• Log P: 3.7102308
• 摩尔折射率: 101.5929 cm^3
• 极化性: 37.840652 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.8
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4