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

• ChemBase编号: 822964
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(c2n(C(c3sccc3)CC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CCC(n1ccnc1c1nn2c(c1)CNCCC2)c1cccs1
• InChI: InChI=1S/C17H21N5S/c1-2-15(16-5-3-10-23-16)21-9-7-19-17(21)14-11-13-12-18-6-4-8-22(13)20-14/h3,5,7,9-11,15,18H,2,4,6,8,12H2,1H3
• InChIKey: OEZAZVOGJOTUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[1-(thiophen-2-yl)propyl]-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[1-(thiophen-2-yl)propyl]imidazole
• 别名: 2-{1-[1-(2-thienyl)propyl]-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): -0.21437933
• LogD (pH = 7.4): 1.4111128
• Log P: 2.8601692
• 摩尔折射率: 114.0097 cm^3
• 极化性: 35.99301 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.53
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4