2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazole

• ChemBase编号: 839863
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(ccn1)C(CCn1nccc1)C)c1cc2c(cc1C)OCCO2
• Canonical SMILES: Cc1cc2OCCOc2cc1c1nccn1C(CCn1cccn1)C
• InChI: InChI=1S/C19H22N4O2/c1-14-12-17-18(25-11-10-24-17)13-16(14)19-20-6-9-23(19)15(2)4-8-22-7-3-5-21-22/h3,5-7,9,12-13,15H,4,8,10-11H2,1-2H3
• InChIKey: SUOYBWFDFFOPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazole
• IUPAC传统名: 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyrazol-1-yl)butan-2-yl]imidazole
• 别名: 1-{3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]butyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2446313
• LogD (pH = 7.4): 2.8148699
• Log P: 2.8358917
• 摩尔折射率: 117.2863 cm^3
• 极化性: 37.082863 Å^3
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.19
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 5