11-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 578002
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: c12c(ncn(c1=O)Cc1cn(nc1)C)sc1c2CCC1
• Canonical SMILES: Cn1ncc(c1)Cn1cnc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C14H14N4OS/c1-17-6-9(5-16-17)7-18-8-15-13-12(14(18)19)10-3-2-4-11(10)20-13/h5-6,8H,2-4,7H2,1H3
• InChIKey: CRXSPGWGNGLSME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 11-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 3-[(1-methyl-1H-pyrazol-4-yl)methyl]-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.186975
• LogD (pH = 7.4): 2.1873097
• Log P: 2.187314
• 摩尔折射率: 90.3971 cm^3
• 极化性: 28.347649 Å^3
• 极化表面积: 50.49 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: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.32
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 2