[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 535392
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C25H27N5O/c1-29(17-21-14-24(27-26-21)18-8-9-18)15-20-16-30(2)28-25(20)19-10-12-23(13-11-19)31-22-6-4-3-5-7-22/h3-7,10-14,16,18H,8-9,15,17H2,1-2H3,(H,26,27)
• InChIKey: VWFSHBXFERDJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}amine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.07336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0931263
• LogD (pH = 7.4): 4.461763
• Log P: 4.609325
• 摩尔折射率: 134.63 cm^3
• 极化性: 48.37651 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.73
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 8