{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 338020
• 分子式: C22H23FN6
• 平均质量: 390.4566232
• 单一同位素质量: 390.19682299
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C22H23FN6/c23-21-6-4-19(5-7-21)22-20(14-26-27-22)16-29(15-18-3-1-8-24-13-18)11-2-10-28-12-9-25-17-28/h1,3-9,12-14,17H,2,10-11,15-16H2,(H,26,27)
• InChIKey: HFWPBWPDFQBJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-imidazol-1-yl)-N-(pyridin-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.50127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52153367
• LogD (pH = 7.4): 1.6980594
• Log P: 2.8682916
• 摩尔折射率: 112.5303 cm^3
• 极化性: 43.486217 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -1.95
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9