4-methyl-13-(5-methyl-1-propyl-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: 652625
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n12c(nc3c1C(c1c(n(nc1)CCC)C)CC(=O)NC3)sc(c2)C
• Canonical SMILES: CCCn1ncc(c1C)C1CC(=O)NCc2c1n1cc(sc1n2)C
• InChI: InChI=1S/C17H21N5OS/c1-4-5-22-11(3)13(7-19-22)12-6-15(23)18-8-14-16(12)21-9-10(2)24-17(21)20-14/h7,9,12H,4-6,8H2,1-3H3,(H,18,23)
• InChIKey: DGOTWXBCUKINPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-13-(5-methyl-1-propyl-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: 4-methyl-13-(5-methyl-1-propylpyrazol-4-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 2-methyl-5-(5-methyl-1-propyl-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: 13.861767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5278287
• LogD (pH = 7.4): 1.5403216
• Log P: 1.5404834
• 摩尔折射率: 117.1524 cm^3
• 极化性: 35.212322 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.82
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3