4-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 708894
• 分子式: C21H21N5OS
• 平均质量: 391.48934
• 单一同位素质量: 391.14668132
• SMILES: c12c(ncn(c1=O)Cc1[nH]c(nn1)c1ccccc1)sc1c2CCCCCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCCCCCc1s2)Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C21H21N5OS/c27-21-18-15-10-6-1-2-7-11-16(15)28-20(18)22-13-26(21)12-17-23-19(25-24-17)14-8-4-3-5-9-14/h3-5,8-9,13H,1-2,6-7,10-12H2,(H,23,24,25)
• InChIKey: WYSVXXLNAYZEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• 别名: 3-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.187499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.111878
• LogD (pH = 7.4): 4.106008
• Log P: 4.112175
• 摩尔折射率: 122.8963 cm^3
• 极化性: 41.457794 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 3.68
• LOG S: -5.2
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3