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

• ChemBase编号: 326956
• 分子式: C15H19N7S2
• 平均质量: 361.48826
• 单一同位素质量: 361.11433564
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H19N7S2/c1-11-18-19-15(24-11)23-8-7-21-6-4-17-14(21)13-9-12-10-16-3-2-5-22(12)20-13/h4,6,9,16H,2-3,5,7-8,10H2,1H3
• InChIKey: SKSBPVQLZLLECE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazole
• IUPAC传统名: 2-methyl-5-{[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazole
• 别名: 2-(1-{2-[(5-methyl-1,3,4-thiadiazol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0498893
• LogD (pH = 7.4): -0.41301033
• Log P: 1.0363307
• 摩尔折射率: 119.8607 cm^3
• 极化性: 37.281258 Å^3
• 极化表面积: 73.45 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.36
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5