N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 708974
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(sc(C(=O)NCc2cn(nc2)CC)cc1)C1N(C2CCOCC2)CCC1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc(s1)C1CCCN1C1CCOCC1
• InChI: InChI=1S/C20H28N4O2S/c1-2-23-14-15(13-22-23)12-21-20(25)19-6-5-18(27-19)17-4-3-9-24(17)16-7-10-26-11-8-16/h5-6,13-14,16-17H,2-4,7-12H2,1H3,(H,21,25)
• InChIKey: KXQOSQCVGGZNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-[1-(tetrahydro-2H-pyran-4-yl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.824295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1748855
• LogD (pH = 7.4): 0.4642297
• Log P: 1.9701715
• 摩尔折射率: 119.2011 cm^3
• 极化性: 41.02691 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.15
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6