4-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 577626
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12c(ncn(c1=O)C(Cc1[nH]nc(c1)C)C)sc1c2CCNC1
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1cnc2c(c1=O)c1CCNCc1s2)C
• InChI: InChI=1S/C16H19N5OS/c1-9-5-11(20-19-9)6-10(2)21-8-18-15-14(16(21)22)12-3-4-17-7-13(12)23-15/h5,8,10,17H,3-4,6-7H2,1-2H3,(H,19,20)
• InChIKey: GSPZOMAPUKYMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• LogD (pH = 5.5): -1.4313583
• LogD (pH = 7.4): 0.2965223
• Log P: 1.1820956
• 摩尔折射率: 92.4567 cm^3
• 极化性: 33.620274 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.899893
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 0.77
• LOG S: -2.26
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2