2-methyl-6-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 766515
• 分子式: C16H13F3N6O
• 平均质量: 362.3092296
• 单一同位素质量: 362.11029373
• SMILES: c12c(ncn(c1=O)Cc1nc3c(n1C)ccc(C(F)(F)F)c3)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)Cc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C16H13F3N6O/c1-23-6-11-14(22-23)15(26)25(8-20-11)7-13-21-10-5-9(16(17,18)19)3-4-12(10)24(13)2/h3-6,8H,7H2,1-2H3
• InChIKey: XQSCVIUHCOVIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5718659
• LogD (pH = 7.4): 1.9396887
• Log P: 1.9475505
• 摩尔折射率: 100.048 cm^3
• 极化性: 32.2279 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 0.92
• LOG S: -2.63
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 3