2-methyl-5-{[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]sulfanyl}-1,3,4-thiadiazole

• ChemBase编号: 529893
• 分子式: C16H21N7S2
• 平均质量: 375.51484
• 单一同位素质量: 375.12998571
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H21N7S2/c1-12-19-20-16(25-12)24-9-3-6-22-8-5-18-15(22)14-10-13-11-17-4-2-7-23(13)21-14/h5,8,10,17H,2-4,6-7,9,11H2,1H3
• InChIKey: UIMRHYCTTXBFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]sulfanyl}-1,3,4-thiadiazole
• IUPAC传统名: 2-methyl-5-{[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propyl]sulfanyl}-1,3,4-thiadiazole
• 别名: 2-(1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8351678
• LogD (pH = 7.4): -0.1971678
• Log P: 1.2521979
• 摩尔折射率: 124.5721 cm^3
• 极化性: 39.117188 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.34
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6