13-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 745427
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(C2c3c(nc4n3ccs4)CNC(=O)C2)c(n(nc1)C)C1CC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnn(c1C1CC1)C)n1c(n2)scc1
• InChI: InChI=1S/C16H17N5OS/c1-20-14(9-2-3-9)11(7-18-20)10-6-13(22)17-8-12-15(10)21-4-5-23-16(21)19-12/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,17,22)
• InChIKey: CECOTPJHSCAOKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-(5-cyclopropyl-1-methylpyrazol-4-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• Acid pKa: 13.631616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43361077
• LogD (pH = 7.4): 0.43899223
• Log P: 0.4390615
• 摩尔折射率: 110.0169 cm^3
• 极化性: 32.74189 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.06
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2