4-[2-(4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazol-1-yl)ethyl]-1,3-thiazol-2-amine

• ChemBase编号: 666109
• 分子式: C15H15N7S
• 平均质量: 325.3915
• 单一同位素质量: 325.11096452
• SMILES: c1(c2nnn(c2)CCc2nc(sc2)N)nc(n2c1cccc2)C
• Canonical SMILES: Nc1scc(n1)CCn1nnc(c1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C15H15N7S/c1-10-17-14(13-4-2-3-6-22(10)13)12-8-21(20-19-12)7-5-11-9-23-15(16)18-11/h2-4,6,8-9H,5,7H2,1H3,(H2,16,18)
• InChIKey: IWVBXHBYCRNKJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazol-1-yl)ethyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-[2-(4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1,2,3-triazol-1-yl)ethyl]-1,3-thiazol-2-amine
• 别名: 4-{2-[4-(3-methylimidazo[1,5-a]pyridin-1-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.923431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35311618
• LogD (pH = 7.4): 1.4621123
• Log P: 1.5574552
• 摩尔折射率: 100.6019 cm^3
• 极化性: 34.636646 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.31
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 4