{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 327939
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C23H27N5O/c1-16(2)28(15-22-24-9-10-27(22)3)14-20-13-25-26-23(20)19-6-5-18-12-21(29-4)8-7-17(18)11-19/h5-13,16H,14-15H2,1-4H3,(H,25,26)
• InChIKey: UYYYSVGAVFBAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: isopropyl({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• Acid pKa: 14.459821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0744798
• LogD (pH = 7.4): 3.5096354
• Log P: 3.7599363
• 摩尔折射率: 116.9242 cm^3
• 极化性: 47.091156 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.56
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5