N-methyl-3-propyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 414247
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)[nH]nc(c1)CCC
• Canonical SMILES: CN(C(=O)c1cc(n[nH]1)CCC)C(c1cncs1)C
• InChI: InChI=1S/C13H18N4OS/c1-4-5-10-6-11(16-15-10)13(18)17(3)9(2)12-7-14-8-19-12/h6-9H,4-5H2,1-3H3,(H,15,16)
• InChIKey: LTEKAIGKFAOGGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.763448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7039678
• LogD (pH = 7.4): 1.7023453
• Log P: 1.7041783
• 摩尔折射率: 76.338 cm^3
• 极化性: 28.352388 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5