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

• ChemBase编号: 780303
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(C(=O)N2Cc3c(nc(s3)N)CC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C17H17N5O2S/c1-24-11-4-2-3-10(7-11)13-8-14(21-20-13)16(23)22-6-5-12-15(9-22)25-17(18)19-12/h2-4,7-8H,5-6,9H2,1H3,(H2,18,19)(H,20,21)
• InChIKey: MUOCVZZTKSTATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-{[3-(3-methoxyphenyl)-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

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.15
• 极化表面积: 97.13 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.325643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7858207
• LogD (pH = 7.4): 1.8062378
• Log P: 1.8115691
• 摩尔折射率: 96.2327 cm^3
• 极化性: 36.752754 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 3