3-(2-fluoro-4-methoxyphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase编号: 623846
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H18FN5O/c1-24-13-2-3-14(15(18)6-13)17-12(8-20-22-17)10-23-5-4-16-11(9-23)7-19-21-16/h2-3,6-8H,4-5,9-10H2,1H3,(H,19,21)(H,20,22)
• InChIKey: XEFQIUOIUNOYEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33834997
• LogD (pH = 7.4): 1.9782032
• Log P: 2.3353019
• 摩尔折射率: 90.7637 cm^3
• 极化性: 34.73708 Å^3
• 极化表面积: 69.83 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: 2
• Log P: 1.97
• LOG S: -2.26
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 4