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

• ChemBase编号: 777546
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(cs2)C)ccn1
• Canonical SMILES: Cc1csc(n1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H18N6S/c1-11-10-22-14(18-11)9-20-6-4-17-15(20)13-7-12-8-16-3-2-5-21(12)19-13/h4,6-7,10,16H,2-3,5,8-9H2,1H3
• InChIKey: MSCJEKZWLGNAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,3-thiazole
• IUPAC传统名: 4-methyl-2-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,3-thiazole
• 别名: 2-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]-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): -2.206586
• LogD (pH = 7.4): -0.5776218
• Log P: 0.87151974
• 摩尔折射率: 107.3039 cm^3
• 极化性: 33.199562 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.02
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3