1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 508940
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H29FN4O/c1-31-24-9-7-20(15-23(24)26)25-21(16-27-28-25)17-29-10-12-30(13-11-29)22-8-6-18-4-2-3-5-19(18)14-22/h2-5,7,9,15-16,22H,6,8,10-14,17H2,1H3,(H,27,28)
• InChIKey: KHWAWUHSFXSGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.471803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4856217
• LogD (pH = 7.4): 3.1181812
• Log P: 4.6414113
• 摩尔折射率: 122.7304 cm^3
• 极化性: 47.867115 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.04
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4