5-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 357677
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C14H19N5OS/c1-8(2)10-6-11(18(3)17-10)13(20)19-5-4-9-12(7-19)21-14(15)16-9/h6,8H,4-5,7H2,1-3H3,(H2,15,16)
• InChIKey: QPZOZJOVWZDOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.47

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.5462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4089912
• LogD (pH = 7.4): 1.4343988
• Log P: 1.434733
• 摩尔折射率: 94.0142 cm^3
• 极化性: 30.54009 Å^3
• 极化表面积: 77.04 Å^2