5-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 861519
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(c(nn(c1)CCC)C)CN1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC1c1ccc(s1)C(=O)N)C
• InChI: InChI=1S/C17H24N4OS/c1-3-8-21-11-13(12(2)19-21)10-20-9-4-5-14(20)15-6-7-16(23-15)17(18)22/h6-7,11,14H,3-5,8-10H2,1-2H3,(H2,18,22)
• InChIKey: DJJAMVBGRDGLRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33974352
• LogD (pH = 7.4): 2.0187044
• Log P: 2.4392018
• 摩尔折射率: 104.9444 cm^3
• 极化性: 35.447342 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.6
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6