1-[(3-methyl-1-benzofuran-2-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 484078
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(c3c(o2)cccc3)C)ccn1
• Canonical SMILES: Cc1c(Cn2ccnc2c2nn3c(c2)CNCCC3)oc2c1cccc2
• InChI: InChI=1S/C20H21N5O/c1-14-16-5-2-3-6-18(16)26-19(14)13-24-10-8-22-20(24)17-11-15-12-21-7-4-9-25(15)23-17/h2-3,5-6,8,10-11,21H,4,7,9,12-13H2,1H3
• InChIKey: UYOQIWFVRSHJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-benzofuran-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-[(3-methyl-1-benzofuran-2-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[(3-methyl-1-benzofuran-2-yl)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): -0.47693858
• LogD (pH = 7.4): 1.1515962
• Log P: 2.6007364
• 摩尔折射率: 121.9368 cm^3
• 极化性: 39.82067 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: 1.47
• LOG S: -1.98
• 极化表面积: 60.81 Å^2
• 可自由旋转的化学键: 3