{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[3-(2,3-dihydro-1H-indol-1-yl)propyl]amine

• ChemBase编号: 554664
• 分子式: C21H22F2N4
• 平均质量: 368.4229864
• 单一同位素质量: 368.18125316
• SMILES: c1(c2c(cc(cc2)F)F)c(c[nH]n1)CNCCCN1c2c(CC1)cccc2
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNCCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H22F2N4/c22-17-6-7-18(19(23)12-17)21-16(14-25-26-21)13-24-9-3-10-27-11-8-15-4-1-2-5-20(15)27/h1-2,4-7,12,14,24H,3,8-11,13H2,(H,25,26)
• InChIKey: HCAXXZSKRAOSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[3-(2,3-dihydro-1H-indol-1-yl)propyl]amine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[3-(2,3-dihydroindol-1-yl)propyl]amine
• 别名: N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2,3-dihydro-1H-indol-1-yl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.182623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9907738
• LogD (pH = 7.4): 2.1161454
• Log P: 4.1638713
• 摩尔折射率: 104.883 cm^3
• 极化性: 39.88676 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.57
• LOG S: -3.58
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 7