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

• ChemBase编号: 745595
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c12c(ncn(c1=O)CCn1nnc3c1cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)CCn1nnc2c1cccc2
• InChI: InChI=1S/C17H16N6OS/c24-17-15-11-5-6-18-9-14(11)25-16(15)19-10-22(17)7-8-23-13-4-2-1-3-12(13)20-21-23/h1-4,10,18H,5-9H2
• InChIKey: UPOJCSLKMXVGAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-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-[2-(1,2,3-benzotriazol-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(1H-1,2,3-benzotriazol-1-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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7335279
• LogD (pH = 7.4): 0.9929468
• Log P: 1.8789659
• 摩尔折射率: 107.7086 cm^3
• 极化性: 36.624832 Å^3
• 极化表面积: 75.41 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: 1
• Log P: 0.81
• LOG S: -2.46
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3