1-(3-fluorophenyl)-4-[(3-methoxypyrrolidin-1-yl)methyl]-1H-pyrazole

• ChemBase编号: 683184
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: n1(ncc(c1)CN1CC(CC1)OC)c1cc(F)ccc1
• Canonical SMILES: COC1CCN(C1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C15H18FN3O/c1-20-15-5-6-18(11-15)9-12-8-17-19(10-12)14-4-2-3-13(16)7-14/h2-4,7-8,10,15H,5-6,9,11H2,1H3
• InChIKey: NXXFXSXHZZIWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-4-[(3-methoxypyrrolidin-1-yl)methyl]-1H-pyrazole
• IUPAC传统名: 1-(3-fluorophenyl)-4-[(3-methoxypyrrolidin-1-yl)methyl]pyrazole
• 别名: 1-(3-fluorophenyl)-4-[(3-methoxypyrrolidin-1-yl)methyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46612346
• LogD (pH = 7.4): 1.3024068
• Log P: 2.0443895
• 摩尔折射率: 76.7889 cm^3
• 极化性: 29.592701 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 1.26
• LOG S: -1.28
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4