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

• ChemBase编号: 443923
• 分子式: C24H26N6O2
• 平均质量: 430.50224
• 单一同位素质量: 430.2117241
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C24H26N6O2/c1-29-15-20(24(28-29)19-7-8-22-23(13-19)32-12-11-31-22)14-26-21(18-5-3-2-4-6-18)9-10-30-17-25-16-27-30/h2-8,13,15-17,21,26H,9-12,14H2,1H3
• InChIKey: FCIUMJWSBOMNGU-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}[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-phenyl-3-(1H-1,2,4-triazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19743973
• LogD (pH = 7.4): 1.1779546
• Log P: 2.892924
• 摩尔折射率: 145.2457 cm^3
• 极化性: 48.074776 Å^3
• 极化表面积: 79.02 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: 8
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.12
• 极化表面积: 79.02 Å^2
• 可自由旋转的化学键: 8