1,3-dimethyl-5-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1H-pyrazolo[3,4-d][1,3]thiazole

• ChemBase编号: 466387
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c12nc(sc1c(nn2C)C)N1CCc2n(c(nn2)c2ccccc2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCc2n(CC1)c(nn2)c1ccccc1)C
• InChI: InChI=1S/C18H19N7S/c1-12-15-17(23(2)22-12)19-18(26-15)24-9-8-14-20-21-16(25(14)11-10-24)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
• InChIKey: RPFUJQJTEPYBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1H-pyrazolo[3,4-d][1,3]thiazole
• IUPAC传统名: 1,3-dimethyl-5-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrazolo[3,4-d][1,3]thiazole
• 别名: 7-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5079257
• LogD (pH = 7.4): 2.5086515
• Log P: 2.5086608
• 摩尔折射率: 124.5669 cm^3
• 极化性: 38.701473 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.83
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2