5-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(2-methoxyethyl)-1H-imidazole

• ChemBase编号: 457428
• 分子式: C19H21F2N5O
• 平均质量: 373.3997464
• 单一同位素质量: 373.17141676
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(cnc1)CCOC)c1cc(c(cc1)F)F
• Canonical SMILES: COCCn1cncc1CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N5O/c1-27-7-6-26-12-22-9-14(26)10-25-5-4-18-15(11-25)19(24-23-18)13-2-3-16(20)17(21)8-13/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,23,24)
• InChIKey: GXRKISZERZWBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(2-methoxyethyl)-1H-imidazole
• IUPAC传统名: 5-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(2-methoxyethyl)imidazole
• 别名: 3-(3,4-difluorophenyl)-5-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.364454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.019007554
• LogD (pH = 7.4): 1.7450176
• Log P: 1.971199
• 摩尔折射率: 100.1677 cm^3
• 极化性: 38.03914 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.55
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6