{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine

• ChemBase编号: 563775
• 分子式: C25H25ClN4O
• 平均质量: 432.9452
• 单一同位素质量: 432.17168912
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNC(c1ccncc1)CC)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNC(c1ccncc1)CC
• InChI: InChI=1S/C25H25ClN4O/c1-3-24(18-12-14-27-15-13-18)28-16-19-17-30(20-8-10-21(31-2)11-9-20)29-25(19)22-6-4-5-7-23(22)26/h4-15,17,24,28H,3,16H2,1-2H3
• InChIKey: SBUVXRBNBUKDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(4-pyridinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5415964
• LogD (pH = 7.4): 4.065822
• Log P: 5.5427604
• 摩尔折射率: 125.0984 cm^3
• 极化性: 50.378975 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.19
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6