4-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 757013
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c12c(ncn(c1=O)Cc1n[nH]c3c1CCC3)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H17N5OS/c22-16-14-10-4-5-17-6-13(10)23-15(14)18-8-21(16)7-12-9-2-1-3-11(9)19-20-12/h8,17H,1-7H2,(H,19,20)
• InChIKey: BSEGHTMBHGKSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-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-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-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: 15.414299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1042182
• LogD (pH = 7.4): 0.6224294
• Log P: 1.5074407
• 摩尔折射率: 91.094 cm^3
• 极化性: 32.827347 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.14
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2