4-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase编号: 650103
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c12c(C(c3c(nn(c3C)CC=C)C)CC(=O)N1)c(ns2)C
• Canonical SMILES: C=CCn1nc(c(c1C)C1CC(=O)Nc2c1c(C)ns2)C
• InChI: InChI=1S/C15H18N4OS/c1-5-6-19-10(4)13(8(2)17-19)11-7-12(20)16-15-14(11)9(3)18-21-15/h5,11H,1,6-7H2,2-4H3,(H,16,20)
• InChIKey: XTJLASUYPQDJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 4-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• 别名: 4-(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 10.226084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6920133
• LogD (pH = 7.4): 1.6938167
• Log P: 1.6944629
• 摩尔折射率: 96.3292 cm^3
• 极化性: 31.103355 Å^3
• 极化表面积: 59.81 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: 2.33
• LOG S: -3.39
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3