3-(butan-2-yl)-5-[(2-fluoro-3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 525318
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(c(OC)ccc1)F)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1cccc(c1F)OC)C
• InChI: InChI=1S/C18H24FN3O/c1-4-12(2)18-14-11-22(9-8-15(14)20-21-18)10-13-6-5-7-16(23-3)17(13)19/h5-7,12H,4,8-11H2,1-3H3,(H,20,21)
• InChIKey: ZSUHQSXXUWDLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(butan-2-yl)-5-[(2-fluoro-3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(2-fluoro-3-methoxyphenyl)methyl]-3-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-sec-butyl-5-(2-fluoro-3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.715209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.570783
• LogD (pH = 7.4): 3.1714492
• Log P: 3.4789796
• 摩尔折射率: 91.2717 cm^3
• 极化性: 34.2641 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.6
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5