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

• ChemBase编号: 844376
• 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(Cc2cc3c(OCCC3)cc2)ccn1
• Canonical SMILES: C1COc2c(C1)cc(cc2)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H21N5O/c1-2-15-10-14(3-4-18(15)25-9-1)13-23-7-6-21-19(23)17-11-16-12-20-5-8-24(16)22-17/h3-4,6-7,10-11,20H,1-2,5,8-9,12-13H2
• InChIKey: SDNOYCGSUCDJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-[1-(3,4-dihydro-2H-chromen-6-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): -0.10005417
• LogD (pH = 7.4): 1.7068712
• Log P: 2.2750165
• 摩尔折射率: 117.6854 cm^3
• 极化性: 37.21497 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: 0.81
• LOG S: -1.33
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3