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

• ChemBase编号: 863123
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c12c(ncn(c1=O)Cc1nc(n[nH]1)c1ccccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N6OS/c25-18-15-12-6-7-19-8-13(12)26-17(15)20-10-24(18)9-14-21-16(23-22-14)11-4-2-1-3-5-11/h1-5,10,19H,6-9H2,(H,21,22,23)
• InChIKey: JKCKBVUPKYMVDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8064017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4479722
• LogD (pH = 7.4): 1.2163655
• Log P: 1.482387
• 摩尔折射率: 112.6157 cm^3
• 极化性: 37.546623 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.89
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3