1-[(5-methylfuran-2-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 705909
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2oc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H19N5O/c1-12-3-4-14(22-12)11-20-8-6-18-16(20)15-9-13-10-17-5-2-7-21(13)19-15/h3-4,6,8-9,17H,2,5,7,10-11H2,1H3
• InChIKey: OPTAFUABYWLPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8096904
• LogD (pH = 7.4): -0.181142
• Log P: 1.2679983
• 摩尔折射率: 105.7176 cm^3
• 极化性: 32.292812 Å^3
• 极化表面积: 60.81 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: 0.18
• LOG S: -1.82
• 极化表面积: 60.81 Å^2
• 可自由旋转的化学键: 3