4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 706886
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(ncs2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1scnc1C)Cn1cccn1
• InChI: InChI=1S/C18H23N7OS/c1-3-25-15(11-24-8-4-7-20-24)21-22-17(25)14-5-9-23(10-6-14)18(26)16-13(2)19-12-27-16/h4,7-8,12,14H,3,5-6,9-11H2,1-2H3
• InChIKey: JDMROAFHPFYVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31337398
• LogD (pH = 7.4): 0.31366575
• Log P: 0.31366947
• 摩尔折射率: 116.41 cm^3
• 极化性: 38.562668 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -3.03
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5