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

• ChemBase编号: 437788
• 分子式: C15H16N6S
• 平均质量: 312.39274
• 单一同位素质量: 312.11571554
• SMILES: n1n(cc(n1)CN1Cc2c(nc(s2)N)CC1)c1ccccc1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H16N6S/c16-15-17-13-6-7-20(10-14(13)22-15)8-11-9-21(19-18-11)12-4-2-1-3-5-12/h1-5,9H,6-8,10H2,(H2,16,17)
• InChIKey: WWHYKPCAKPRWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.752905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4272999
• LogD (pH = 7.4): 2.1195061
• Log P: 2.1417985
• 摩尔折射率: 87.3078 cm^3
• 极化性: 33.105164 Å^3
• 极化表面积: 72.86 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: 1.24
• LOG S: -1.53
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 3