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

• ChemBase编号: 327570
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCSc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1SCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H21N7S/c1-21-7-4-19-16(21)24-10-9-22-8-5-18-15(22)14-11-13-12-17-3-2-6-23(13)20-14/h4-5,7-8,11,17H,2-3,6,9-10,12H2,1H3
• InChIKey: FDULAUVIFJTMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-(1-{2-[(1-methyl-1H-imidazol-2-yl)thio]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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0197227
• LogD (pH = 7.4): -0.20878689
• Log P: 1.2434258
• 摩尔折射率: 117.9403 cm^3
• 极化性: 37.146843 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -1.96
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5