4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase编号: 620625
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c12c(C(c3cc(c(cc3C)C)Cn3ncnc3)CC(=O)N1)c(ns2)C
• Canonical SMILES: O=C1Nc2snc(c2C(C1)c1cc(Cn2cncn2)c(cc1C)C)C
• InChI: InChI=1S/C18H19N5OS/c1-10-4-11(2)14(5-13(10)7-23-9-19-8-20-23)15-6-16(24)21-18-17(15)12(3)22-25-18/h4-5,8-9,15H,6-7H2,1-3H3,(H,21,24)
• InChIKey: MTELNJLYHGDMCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• 别名: 4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 10.22645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6963391
• LogD (pH = 7.4): 2.6964536
• Log P: 2.6970778
• 摩尔折射率: 111.2944 cm^3
• 极化性: 36.29742 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.18
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3