4-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 342767
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12c(ncn(c1=O)C(Cn1nc(cc1C)C)C)sc1c2CCCCC1
• Canonical SMILES: Cc1cc(n(n1)CC(n1cnc2c(c1=O)c1CCCCCc1s2)C)C
• InChI: InChI=1S/C19H24N4OS/c1-12-9-13(2)23(21-12)10-14(3)22-11-20-18-17(19(22)24)15-7-5-4-6-8-16(15)25-18/h9,11,14H,4-8,10H2,1-3H3
• InChIKey: NHTRNLKVXIJSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[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): 3.8978775
• LogD (pH = 7.4): 3.9011636
• Log P: 3.9012055
• 摩尔折射率: 113.2355 cm^3
• 极化性: 37.4431 Å^3
• 极化表面积: 50.49 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: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.15
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3