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

• ChemBase编号: 412820
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c12c(ncn(c1=O)CCCn1ncnc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCCn2cncn2)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C14H16N6OS/c21-14-12-10-2-3-15-6-11(10)22-13(12)17-9-19(14)4-1-5-20-8-16-7-18-20/h7-9,15H,1-6H2
• InChIKey: UUJDAMVCDUYOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-1,2,4-triazol-1-yl)propyl]-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-[3-(1,2,4-triazol-1-yl)propyl]-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-(1H-1,2,4-triazol-1-yl)propyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3844724
• LogD (pH = 7.4): -0.6577648
• Log P: 0.22855356
• 摩尔折射率: 97.4354 cm^3
• 极化性: 31.021069 Å^3
• 极化表面积: 75.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.6
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4