1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 370010
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCC1Oc2c(OC1)cccc2
• Canonical SMILES: c1ccc2c(c1)OC(CO2)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H21N5O2/c1-2-4-18-17(3-1)25-13-15(26-18)5-8-23-9-7-21-19(23)16-11-14-12-20-6-10-24(14)22-16/h1-4,7,9,11,15,20H,5-6,8,10,12-13H2
• InChIKey: UHVJCPXBSHBBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 极化性: 37.97219 Å^3
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72357535
• LogD (pH = 7.4): 1.090037
• Log P: 1.6583377
• 摩尔折射率: 118.281 cm^3

Provided by Chembridge

• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.33