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

• ChemBase编号: 602382
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1c2c(sc1)CCCC2
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1CCc1csc2c1CCCC2
• InChI: InChI=1S/C20H25N5S/c1-2-5-19-17(4-1)15(14-26-19)6-10-24-11-8-22-20(24)18-12-16-13-21-7-3-9-25(16)23-18/h8,11-12,14,21H,1-7,9-10,13H2
• InChIKey: OUYABHHSGIQSEI-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-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]imidazole
• 别名: 2-{1-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-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): 0.5750533
• LogD (pH = 7.4): 2.2126307
• Log P: 3.661987
• 摩尔折射率: 127.4581 cm^3
• 极化性: 40.54252 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: 2.34
• LOG S: -2.87
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4