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

• ChemBase编号: 688507
• 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)NCCc1nnc(s1)C
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCc1nnc(s1)C
• InChI: InChI=1S/C15H21N5OS/c1-10-18-19-13(22-10)7-8-16-15(21)12-9-17-20-14(12)11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,16,21)(H,17,20)
• InChIKey: OABDXASNFYETSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.5292611
• LogD (pH = 7.4): 1.5288848
• Log P: 1.5293816
• 摩尔折射率: 87.9251 cm^3
• 极化性: 32.225216 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
• Acid pKa: 10.339217
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 2.02
• LOG S: -3.25
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4