4-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}thiomorpholine

• ChemBase编号: 673015
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N1CCSCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C14H19N5OS/c1-10-7-11(2)19(17-10)9-12-8-13(16-15-12)14(20)18-3-5-21-6-4-18/h7-8H,3-6,9H2,1-2H3,(H,15,16)
• InChIKey: KYTIGJYOJKMCAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}thiomorpholine
• IUPAC传统名: 4-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}thiomorpholine
• 别名: 4-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)thiomorpholine

理论计算性质

JChem

• Acid pKa: 9.121092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7229036
• LogD (pH = 7.4): 0.7176878
• Log P: 0.7256971
• 摩尔折射率: 96.74 cm^3
• 极化性: 31.395441 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -4.65
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3