3-cyclohexyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 529517
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C15H21N5OS/c1-2-12-18-19-13(22-12)9-16-15(21)11-8-17-20-14(11)10-6-4-3-5-7-10/h8,10H,2-7,9H2,1H3,(H,16,21)(H,17,20)
• InChIKey: XZAKAYKCJKYEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.30034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.992785
• LogD (pH = 7.4): 1.9923615
• Log P: 1.9929048
• 摩尔折射率: 87.8526 cm^3
• 极化性: 32.22569 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.56
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5