2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 517091
• 分子式: C17H22N8OS
• 平均质量: 386.47458
• 单一同位素质量: 386.16372836
• SMILES: c1(n(c(nn1)C1CCN(c2nc(cs2)C(=O)N)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1scc(n1)C(=O)N)Cn1cccn1
• InChI: InChI=1S/C17H22N8OS/c1-2-25-14(10-24-7-3-6-19-24)21-22-16(25)12-4-8-23(9-5-12)17-20-13(11-27-17)15(18)26/h3,6-7,11-12H,2,4-5,8-10H2,1H3,(H2,18,26)
• InChIKey: ZCEIFTHTIUGVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.217929
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7797955
• LogD (pH = 7.4): 0.7806412
• Log P: 0.7806519
• 摩尔折射率: 115.7709 cm^3
• 极化性: 37.88881 Å^3
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.78
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 6