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

• ChemBase编号: 436743
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nn2c(c1)CNCC2)c1n(CC2c3c(CCO2)cccc3)ccn1
• Canonical SMILES: c1ccc2c(c1)C(OCC2)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H21N5O/c1-2-4-16-14(3-1)5-10-25-18(16)13-23-8-7-21-19(23)17-11-15-12-20-6-9-24(15)22-17/h1-4,7-8,11,18,20H,5-6,9-10,12-13H2
• InChIKey: VWKNTDHSWDMPRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3770082
• LogD (pH = 7.4): 1.4326932
• Log P: 2.0009108
• 摩尔折射率: 117.3349 cm^3
• 极化性: 37.225403 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.19
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3