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

• ChemBase编号: 502653
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N1(C(c2sc(C(=O)NC)cc2)CCC1)C(=O)CCc1cn(nc1)C
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C17H22N4O2S/c1-18-17(23)15-7-6-14(24-15)13-4-3-9-21(13)16(22)8-5-12-10-19-20(2)11-12/h6-7,10-11,13H,3-5,8-9H2,1-2H3,(H,18,23)
• InChIKey: WEOLQLLWAKFULP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.843265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4334038
• LogD (pH = 7.4): 1.4335057
• Log P: 1.4335072
• 摩尔折射率: 104.9585 cm^3
• 极化性: 35.251736 Å^3
• 极化表面积: 67.23 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: -0.25
• LOG S: -2.82
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5