N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 522713
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(cn(nc1)CC)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C17H24N4OS/c1-2-21-13-15(10-19-21)12-20-7-3-5-14(11-20)9-18-17(22)16-6-4-8-23-16/h4,6,8,10,13-14H,2-3,5,7,9,11-12H2,1H3,(H,18,22)
• InChIKey: BQWAQPKHIOAEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49757677
• LogD (pH = 7.4): 1.2696449
• Log P: 1.9985483
• 摩尔折射率: 105.3579 cm^3
• 极化性: 35.527225 Å^3
• 极化表面积: 50.16 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: 1.81
• LOG S: -3.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5