{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-1-yl)-1-phenylethyl]amine

• ChemBase编号: 461502
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNC(Cn1cncc1)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C24H25N5O2/c1-28-15-20(24(27-28)19-7-8-22-23(13-19)31-12-11-30-22)14-26-21(16-29-10-9-25-17-29)18-5-3-2-4-6-18/h2-10,13,15,17,21,26H,11-12,14,16H2,1H3
• InChIKey: WNXOAYMHTBLUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-1-yl)-1-phenylethyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[2-(imidazol-1-yl)-1-phenylethyl]amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(1H-imidazol-1-yl)-1-phenylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.012431487
• LogD (pH = 7.4): 1.9922491
• Log P: 3.19683
• 摩尔折射率: 130.1543 cm^3
• 极化性: 47.13107 Å^3
• 极化表面积: 66.13 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: 7
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.34
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 7